3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide

C16H17N3O2S2 — CID 56783004

IUPAC3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)c2sccc2SC)cc1
InChIInChI=1S/C16H17N3O2S2/c1-3-9-17-16(21)19-12-6-4-11(5-7-12)18-15(20)14-13(22-2)8-10-23-14/h3-8,10H,1,9H2,2H3,(H,18,20)(H2,17,19,21)
InChIKeyHKZVQIOSQCYYJJ-UHFFFAOYSA-N
MW347.47 g/mol
LogP4.03
Rot. Bonds6

About 3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide

3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide (PubChem CID 56783004) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide
PubChem CID56783004
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)c2sccc2SC)cc1
InChIInChI=1S/C16H17N3O2S2/c1-3-9-17-16(21)19-12-6-4-11(5-7-12)18-15(20)14-13(22-2)8-10-23-14/h3-8,10H,1,9H2,2H3,(H,18,20)(H2,17,19,21)
InChIKeyHKZVQIOSQCYYJJ-UHFFFAOYSA-N
XLogP4.03
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(3-methylsulfanylthiophene-2-carbonyl)amino]phenoxy]acetate
CID 56782821
1-(4-hydroxyphenyl)-3-prop-2-enylurea
CID 67731511
3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
CID 47146192
1-(4-aminophenyl)-3-prop-2-enylurea
CID 47002126
N-(4-hydroxy-2-methylpentyl)-3-methylsulfanylthiophene-2-carboxamide
CID 111447422
1-(4-phenylphenyl)-3-prop-2-enylurea
CID 23990496
4-phenyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]benzamide
CID 55540187
N-[3-(methylamino)propyl]-3-methylsulfanylthiophene-2-carboxamide
CID 119429867
N-[4-(prop-2-enylcarbamoylamino)phenyl]-2-thiophen-2-ylacetamide
CID 38019423
3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid
CID 113420057
N-(3-aminopropyl)-3-methylsulfanylthiophene-2-carboxamide;hydrochloride
CID 119405175
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea
CID 56823064

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide (CID 56783004) is 3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide is C=CCNC(=O)Nc1ccc(NC(=O)c2sccc2SC)cc1.
What is the InChIKey of 3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is HKZVQIOSQCYYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-3-9-17-16(21)19-12-6-4-11(5-7-12)18-15(20)14-13(22-2)8-10-23-14/h3-8,10H,1,9H2,2H3,(H,18,20)(H2,17,19,21).
What are the key properties of 3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide?
3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 56783004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).