2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide

C14H16N4OS — CID 63611673

IUPAC2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)Cc2ccc(C(N)=S)cc2)cn1
InChIInChI=1S/C14H16N4OS/c1-18-9-11(8-17-18)7-16-13(19)6-10-2-4-12(5-3-10)14(15)20/h2-5,8-9H,6-7H2,1H3,(H2,15,20)(H,16,19)
InChIKeyWZRRCPAJVVAWAP-UHFFFAOYSA-N
MW288.38 g/mol
LogP0.91
Rot. Bonds5

About 2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide

2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 63611673) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID63611673
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)Cc2ccc(C(N)=S)cc2)cn1
InChIInChI=1S/C14H16N4OS/c1-18-9-11(8-17-18)7-16-13(19)6-10-2-4-12(5-3-10)14(15)20/h2-5,8-9H,6-7H2,1H3,(H2,15,20)(H,16,19)
InChIKeyWZRRCPAJVVAWAP-UHFFFAOYSA-N
XLogP0.91
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
N-[(1-methylpyrazol-4-yl)methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetamide
CID 126781070
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801548
N-[(1-methylpyrazol-4-yl)methyl]-2-thiophen-2-ylacetamide
CID 35524940
N-[(1-methylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 35523459
4-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375355
2-(4-carbamothioylphenyl)-N-(thiophen-3-ylmethyl)acetamide
CID 63613033
5-bromo-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 107909826
4-cyano-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61343888
2-(2-amino-1,3-thiazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 55119886

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 63611673) is 2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide is Cn1cc(CNC(=O)Cc2ccc(C(N)=S)cc2)cn1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is WZRRCPAJVVAWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-18-9-11(8-17-18)7-16-13(19)6-10-2-4-12(5-3-10)14(15)20/h2-5,8-9H,6-7H2,1H3,(H2,15,20)(H,16,19).
What are the key properties of 2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 288.38 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 63611673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).