S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate

C38H44N4O3S2 — CID 118011956

IUPACS-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate
SMILESCCC(C)SC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3ccc(Cc4ccc(NC(=O)SC(C)(C)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H44N4O3S2/c1-6-26(3)46-36(44)41-33-20-12-29(13-21-33)24-27-8-16-31(17-9-27)39-35(43)40-32-18-10-28(11-19-32)25-30-14-22-34(23-15-30)42-37(45)47-38(4,5)7-2/h8-23,26H,6-7,24-25H2,1-5H3,(H,41,44)(H,42,45)(H2,39,40,43)
InChIKeyQJYHPGGCFCYMQM-UHFFFAOYSA-N
MW668.93 g/mol
LogP11.03
Rot. Bonds12

About S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate

S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate (PubChem CID 118011956) has the molecular formula C38H44N4O3S2 and a molecular weight of 668.93 g/mol. Its IUPAC name is S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameS-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate
PubChem CID118011956
Molecular FormulaC38H44N4O3S2
Molecular Weight668.93 g/mol
Exact Mass668.29
IUPAC NameS-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate
SMILESCCC(C)SC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3ccc(Cc4ccc(NC(=O)SC(C)(C)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H44N4O3S2/c1-6-26(3)46-36(44)41-33-20-12-29(13-21-33)24-27-8-16-31(17-9-27)39-35(43)40-32-18-10-28(11-19-32)25-30-14-22-34(23-15-30)42-37(45)47-38(4,5)7-2/h8-23,26H,6-7,24-25H2,1-5H3,(H,41,44)(H,42,45)(H2,39,40,43)
InChIKeyQJYHPGGCFCYMQM-UHFFFAOYSA-N
XLogP11.03
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.93
LogP ≤ 511.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate with MolForge

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Related Compounds

2-ethyl-N-[4-[[4-(2-ethylbutanoylamino)phenyl]methyl]phenyl]butanamide
CID 2165509
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 19966672
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810
1-(4-benzylphenyl)-3-methylurea
CID 145326557
1-(dimethylamino)-3-[4-[[4-(dimethylaminocarbamoylamino)phenyl]methyl]phenyl]urea
CID 12842685
1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955906
1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 56823994
1-[4-(butan-2-ylamino)phenyl]-3-phenylurea
CID 112980502
2-[(4-ethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798274

Frequently Asked Questions

What is the IUPAC name of S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate?
The IUPAC name of S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate (CID 118011956) is S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate.
What is the SMILES notation for S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate?
The canonical SMILES for S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate is CCC(C)SC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3ccc(Cc4ccc(NC(=O)SC(C)(C)CC)cc4)cc3)cc2)cc1.
What is the InChIKey of S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate?
The InChIKey is QJYHPGGCFCYMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O3S2/c1-6-26(3)46-36(44)41-33-20-12-29(13-21-33)24-27-8-16-31(17-9-27)39-35(43)40-32-18-10-28(11-19-32)25-30-14-22-34(23-15-30)42-37(45)47-38(4,5)7-2/h8-23,26H,6-7,24-25H2,1-5H3,(H,41,44)(H,42,45)(H2,39,40,43).
What are the key properties of S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate?
S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate has a molecular weight of 668.93 g/mol, XLogP of 11.03, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylbutan-2-yl) N-[4-[[4-[[4-[[4-(butan-2-ylsulfanylcarbonylamino)phenyl]methyl]phenyl]carbamoylamino]phenyl]methyl]phenyl]carbamothioate is sourced from PubChem (CID 118011956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).