1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea

C14H17N5OS — CID 842890

IUPAC1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)Cn2ccc(C)n2)c1
InChIInChI=1S/C14H17N5OS/c1-10-4-3-5-12(8-10)15-14(21)17-16-13(20)9-19-7-6-11(2)18-19/h3-8H,9H2,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyIWYLPWGIGBGWCU-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.52
Rot. Bonds3

About 1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea

1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 842890) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
PubChem CID842890
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)Cn2ccc(C)n2)c1
InChIInChI=1S/C14H17N5OS/c1-10-4-3-5-12(8-10)15-14(21)17-16-13(20)9-19-7-6-11(2)18-19/h3-8H,9H2,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyIWYLPWGIGBGWCU-UHFFFAOYSA-N
XLogP1.52
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
CID 4862649
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
2-(3-methylpyrazol-1-yl)-N-pyridin-4-ylacetamide
CID 19516801
4-methyl-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]benzamide
CID 166326474
2-(3-methylpyrazol-1-yl)-N-[3-(morpholin-4-ylmethyl)phenyl]acetamide
CID 19516890
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 8617470
2-(4-bromopyrazol-1-yl)-N-(3-methylphenyl)acetamide
CID 60865505
1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 3061161
1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea
CID 843903
1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334374
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea (CID 842890) is 1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea is Cc1cccc(NC(=S)NNC(=O)Cn2ccc(C)n2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is IWYLPWGIGBGWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-10-4-3-5-12(8-10)15-14(21)17-16-13(20)9-19-7-6-11(2)18-19/h3-8H,9H2,1-2H3,(H,16,20)(H2,15,17,21).
What are the key properties of 1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 303.39 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 842890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).