4-(4-methylanilino)thiane-4-carboxamide

C13H18N2OS — CID 61318390

IUPAC4-(4-methylanilino)thiane-4-carboxamide
SMILESCc1ccc(NC2(C(N)=O)CCSCC2)cc1
InChIInChI=1S/C13H18N2OS/c1-10-2-4-11(5-3-10)15-13(12(14)16)6-8-17-9-7-13/h2-5,15H,6-9H2,1H3,(H2,14,16)
InChIKeyRZJRRELYSZKYOT-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.16
Rot. Bonds3

About 4-(4-methylanilino)thiane-4-carboxamide

4-(4-methylanilino)thiane-4-carboxamide (PubChem CID 61318390) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(4-methylanilino)thiane-4-carboxamide.

Molecular Properties

Compound Name4-(4-methylanilino)thiane-4-carboxamide
PubChem CID61318390
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-(4-methylanilino)thiane-4-carboxamide
SMILESCc1ccc(NC2(C(N)=O)CCSCC2)cc1
InChIInChI=1S/C13H18N2OS/c1-10-2-4-11(5-3-10)15-13(12(14)16)6-8-17-9-7-13/h2-5,15H,6-9H2,1H3,(H2,14,16)
InChIKeyRZJRRELYSZKYOT-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylanilino)cyclobutane-1-carboxamide
CID 61006087
3-(4-methylanilino)thiane-3-carboxamide
CID 62872924
3-(4-methylanilino)thiolane-3-carboxylic acid
CID 60992287
4-(4-methylanilino)-1-propan-2-ylpiperidine-4-carboxamide
CID 61005719
4-(3-fluoroanilino)thiane-4-carboxamide
CID 61319216
3-methoxy-1-(4-methylanilino)cyclobutane-1-carboxamide
CID 106822432
4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide
CID 65075790
4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine
CID 65378804
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
1-(4-methoxyanilino)cyclohexane-1-carboxamide
CID 2310511
ethyl 1-(4-methylanilino)cyclopentane-1-carboxylate
CID 54889893

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylanilino)thiane-4-carboxamide?
The IUPAC name of 4-(4-methylanilino)thiane-4-carboxamide (CID 61318390) is 4-(4-methylanilino)thiane-4-carboxamide.
What is the SMILES notation for 4-(4-methylanilino)thiane-4-carboxamide?
The canonical SMILES for 4-(4-methylanilino)thiane-4-carboxamide is Cc1ccc(NC2(C(N)=O)CCSCC2)cc1.
What is the InChIKey of 4-(4-methylanilino)thiane-4-carboxamide?
The InChIKey is RZJRRELYSZKYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-2-4-11(5-3-10)15-13(12(14)16)6-8-17-9-7-13/h2-5,15H,6-9H2,1H3,(H2,14,16).
What are the key properties of 4-(4-methylanilino)thiane-4-carboxamide?
4-(4-methylanilino)thiane-4-carboxamide has a molecular weight of 250.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylanilino)thiane-4-carboxamide is sourced from PubChem (CID 61318390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).