4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide

C15H22N4OS — CID 63343703

IUPAC4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(C)C(N)=S)CC2)c1
InChIInChI=1S/C15H22N4OS/c1-11-4-3-5-13(10-11)17-15(20)19-8-6-18(7-9-19)12(2)14(16)21/h3-5,10,12H,6-9H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyOTLNBOHAIGBBGB-UHFFFAOYSA-N
MW306.44 g/mol
LogP1.82
Rot. Bonds3

About 4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide

4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 63343703) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID63343703
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(C)C(N)=S)CC2)c1
InChIInChI=1S/C15H22N4OS/c1-11-4-3-5-13(10-11)17-15(20)19-8-6-18(7-9-19)12(2)14(16)21/h3-5,10,12H,6-9H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyOTLNBOHAIGBBGB-UHFFFAOYSA-N
XLogP1.82
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(4-fluorophenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17171393
4-(1-aminoethyl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 63596208
1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 16645831
4-cyclopropylidene-N-(3-methylphenyl)piperidine-1-carboxamide
CID 121187164
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 77011865
(3R)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 51458679
4-(2-amino-3-methoxypropanoyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 120988656
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
4-(3-aminobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119765351
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
1-N,4-N-bis(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 3222755

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide (CID 63343703) is 4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(C(C)C(N)=S)CC2)c1.
What is the InChIKey of 4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is OTLNBOHAIGBBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-11-4-3-5-13(10-11)17-15(20)19-8-6-18(7-9-19)12(2)14(16)21/h3-5,10,12H,6-9H2,1-2H3,(H2,16,21)(H,17,20).
What are the key properties of 4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide?
4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 306.44 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 63343703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).