2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide

C15H18N4OS — CID 111938995

IUPAC2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(/NCC(=O)Nc1ccccc1)NCc1ccsc1
InChIInChI=1S/C15H18N4OS/c1-16-15(17-9-12-7-8-21-11-12)18-10-14(20)19-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,19,20)(H2,16,17,18)
InChIKeyFIHPPMGUXMKNJZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.05
Rot. Bonds5

About 2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide

2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide (PubChem CID 111938995) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
PubChem CID111938995
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(/NCC(=O)Nc1ccccc1)NCc1ccsc1
InChIInChI=1S/C15H18N4OS/c1-16-15(17-9-12-7-8-21-11-12)18-10-14(20)19-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,19,20)(H2,16,17,18)
InChIKeyFIHPPMGUXMKNJZ-UHFFFAOYSA-N
XLogP2.05
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-2-(thiophen-3-ylmethylamino)acetamide
CID 47271664
2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111940908
N-(2-methoxyethyl)-2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide
CID 111939601
4-[[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873147
2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111377267
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110953235
2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111876178
2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide
CID 119116936
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808
2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111179524
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 110953442
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940523

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide (CID 111938995) is 2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide is C/N=C(/NCC(=O)Nc1ccccc1)NCc1ccsc1.
What is the InChIKey of 2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide?
The InChIKey is FIHPPMGUXMKNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-16-15(17-9-12-7-8-21-11-12)18-10-14(20)19-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,19,20)(H2,16,17,18).
What are the key properties of 2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide?
2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide has a molecular weight of 302.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 111938995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).