1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea

C21H27N3O3S2 — CID 27087813

IUPAC1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCC[C@@H](C)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H27N3O3S2/c1-3-16(2)17-7-9-18(10-8-17)22-21(28)23-19-5-4-6-20(15-19)29(25,26)24-11-13-27-14-12-24/h4-10,15-16H,3,11-14H2,1-2H3,(H2,22,23,28)/t16-/m1/s1
InChIKeyIWSZEKGCIAUHBB-MRXNPFEDSA-N
MW433.60 g/mol
LogP4.03
Rot. Bonds6

About 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea

1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 27087813) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID27087813
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCC[C@@H](C)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H27N3O3S2/c1-3-16(2)17-7-9-18(10-8-17)22-21(28)23-19-5-4-6-20(15-19)29(25,26)24-11-13-27-14-12-24/h4-10,15-16H,3,11-14H2,1-2H3,(H2,22,23,28)/t16-/m1/s1
InChIKeyIWSZEKGCIAUHBB-MRXNPFEDSA-N
XLogP4.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680404
ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate
CID 19680395
1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680401
N-(3-morpholin-4-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 7759072
1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
CID 51944299
1-(2,4-dichlorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680377
1-(3-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 19680416
N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17226901
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
N-(4-butan-2-ylphenyl)-2-morpholin-4-ylsulfonylbenzamide
CID 43072275
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)pentanamide
CID 119262364
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-phenylpentanamide
CID 7758976

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea (CID 27087813) is 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea is CC[C@@H](C)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is IWSZEKGCIAUHBB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-3-16(2)17-7-9-18(10-8-17)22-21(28)23-19-5-4-6-20(15-19)29(25,26)24-11-13-27-14-12-24/h4-10,15-16H,3,11-14H2,1-2H3,(H2,22,23,28)/t16-/m1/s1.
What are the key properties of 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 433.60 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 27087813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).