2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C20H20N4O2S3 — CID 19318169

IUPAC2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SCC(=O)Nc2nc(C)cs2)c1
InChIInChI=1S/C20H20N4O2S3/c1-13-11-29-20(21-13)24-18(25)12-28-15-7-5-6-14(10-15)22-19(27)23-16-8-3-4-9-17(16)26-2/h3-11H,12H2,1-2H3,(H,21,24,25)(H2,22,23,27)
InChIKeySFDSTRPLRCOJHB-UHFFFAOYSA-N
MW444.61 g/mol
LogP5.00
Rot. Bonds7

About 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 19318169) has the molecular formula C20H20N4O2S3 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID19318169
Molecular FormulaC20H20N4O2S3
Molecular Weight444.61 g/mol
Exact Mass444.07
IUPAC Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SCC(=O)Nc2nc(C)cs2)c1
InChIInChI=1S/C20H20N4O2S3/c1-13-11-29-20(21-13)24-18(25)12-28-15-7-5-6-14(10-15)22-19(27)23-16-8-3-4-9-17(16)26-2/h3-11H,12H2,1-2H3,(H,21,24,25)(H2,22,23,27)
InChIKeySFDSTRPLRCOJHB-UHFFFAOYSA-N
XLogP5.00
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 55.00
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-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316128
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 19316923
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19316141
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316911
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319987
3-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18912879
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316952
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954
2-(3-hydroxyphenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 104590763
2-(4-chlorophenyl)-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetamide
CID 18912663

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 19318169) is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is COc1ccccc1NC(=S)Nc1cccc(SCC(=O)Nc2nc(C)cs2)c1.
What is the InChIKey of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is SFDSTRPLRCOJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S3/c1-13-11-29-20(21-13)24-18(25)12-28-15-7-5-6-14(10-15)22-19(27)23-16-8-3-4-9-17(16)26-2/h3-11H,12H2,1-2H3,(H,21,24,25)(H2,22,23,27).
What are the key properties of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 444.61 g/mol, XLogP of 5.00, 7 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-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 19318169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).