2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide

C21H22N4O2S3 — CID 19318173

IUPAC2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1nccs1
InChIInChI=1S/C21H22N4O2S3/c1-3-18(19(26)25-21-22-11-12-29-21)30-15-8-6-7-14(13-15)23-20(28)24-16-9-4-5-10-17(16)27-2/h4-13,18H,3H2,1-2H3,(H,22,25,26)(H2,23,24,28)
InChIKeySMZLLGDSEHPLFQ-UHFFFAOYSA-N
MW458.63 g/mol
LogP5.47
Rot. Bonds8

About 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 19318173) has the molecular formula C21H22N4O2S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide
PubChem CID19318173
Molecular FormulaC21H22N4O2S3
Molecular Weight458.63 g/mol
Exact Mass458.09
IUPAC Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1nccs1
InChIInChI=1S/C21H22N4O2S3/c1-3-18(19(26)25-21-22-11-12-29-21)30-15-8-6-7-14(13-15)23-20(28)24-16-9-4-5-10-17(16)27-2/h4-13,18H,3H2,1-2H3,(H,22,25,26)(H2,23,24,28)
InChIKeySMZLLGDSEHPLFQ-UHFFFAOYSA-N
XLogP5.47
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317021
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317007
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 19317033
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide
CID 19317020
4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18898879
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903130
N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299283
methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317799
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907450
2,4-dichloro-N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide
CID 18912595
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19318152
6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18898663

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide (CID 19318173) is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide is CCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1nccs1.
What is the InChIKey of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is SMZLLGDSEHPLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S3/c1-3-18(19(26)25-21-22-11-12-29-21)30-15-8-6-7-14(13-15)23-20(28)24-16-9-4-5-10-17(16)27-2/h4-13,18H,3H2,1-2H3,(H,22,25,26)(H2,23,24,28).
What are the key properties of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide?
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 458.63 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 19318173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).