methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate

C21H25N3O3S2 — CID 21438488

IUPACmethyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate
SMILESCCCCCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(=S)NC(=O)OC
InChIInChI=1S/C21H25N3O3S2/c1-3-4-6-11-19(25)22-18-14-16(29-15-9-7-5-8-10-15)12-13-17(18)23-20(28)24-21(26)27-2/h5,7-10,12-14H,3-4,6,11H2,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyJUGQKGMTXGVDCV-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.41
Rot. Bonds8

About methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate

methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate (PubChem CID 21438488) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate
PubChem CID21438488
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Namemethyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate
SMILESCCCCCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(=S)NC(=O)OC
InChIInChI=1S/C21H25N3O3S2/c1-3-4-6-11-19(25)22-18-14-16(29-15-9-7-5-8-10-15)12-13-17(18)23-20(28)24-21(26)27-2/h5,7-10,12-14H,3-4,6,11H2,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyJUGQKGMTXGVDCV-UHFFFAOYSA-N
XLogP5.41
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate
CID 21451886
methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate
CID 13023189
methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate
CID 13166500
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate
CID 57151450
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate
CID 21438522
N-(naphthalen-1-ylcarbamothioyl)undecanamide
CID 166518646
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 21412487
N-[(2,4-dimethylphenyl)carbamothioyl]heptanamide
CID 54789192
5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
CID 3474363

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate (CID 21438488) is methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate is CCCCCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(=S)NC(=O)OC.
What is the InChIKey of methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate?
The InChIKey is JUGQKGMTXGVDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-3-4-6-11-19(25)22-18-14-16(29-15-9-7-5-8-10-15)12-13-17(18)23-20(28)24-21(26)27-2/h5,7-10,12-14H,3-4,6,11H2,1-2H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate?
methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate has a molecular weight of 431.58 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate is sourced from PubChem (CID 21438488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).