1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea

C15H19N5O2S — CID 8682525

IUPAC1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C15H19N5O2S/c1-10-8-11(2)20(19-10)9-14(21)17-18-15(23)16-12-4-6-13(22-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)(H2,16,18,23)
InChIKeyYURKHQNXHMCFRM-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.53
Rot. Bonds4

About 1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea

1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea (PubChem CID 8682525) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea
PubChem CID8682525
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C15H19N5O2S/c1-10-8-11(2)20(19-10)9-14(21)17-18-15(23)16-12-4-6-13(22-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)(H2,16,18,23)
InChIKeyYURKHQNXHMCFRM-UHFFFAOYSA-N
XLogP1.53
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(2-methoxyphenyl)hydrazinecarbothioamide
CID 842640
N-(3-methoxyphenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 998375
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(3-methoxyphenyl)hydrazinecarbothioamide
CID 998658
2-(3-{4-nitro-1H-pyrazol-1-yl}propanoyl)-N-(4-methoxyphenyl)hydrazinecarbothioamide
CID 1769247
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)propanamide
CID 3245018
2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-N-(3-methoxyphenyl)hydrazinecarbothioamide
CID 3530177
2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-N-(4-methoxyphenyl)hydrazinecarbothioamide
CID 4142700
2-(2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}propanoyl)-N-(3-methoxyphenyl)hydrazinecarbothioamide
CID 4765844
2-(2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}propanoyl)-N-(4-methoxyphenyl)hydrazinecarbothioamide
CID 4766049
2-({4-nitro-1,3-dimethyl-1H-pyrazol-5-yl}carbonyl)-N-(4-methoxyphenyl)hydrazinecarbothioamide
CID 4766248
1-[[(1,5-Dimethyl-3-pyrazolyl)-oxomethyl]amino]-3-(2-methoxyphenyl)thiourea
CID 842644
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(4-methoxyphenyl)hydrazinecarbothioamide
CID 999055

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea (CID 8682525) is 1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)Cn2nc(C)cc2C)cc1.
What is the InChIKey of 1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is YURKHQNXHMCFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-10-8-11(2)20(19-10)9-14(21)17-18-15(23)16-12-4-6-13(22-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)(H2,16,18,23).
What are the key properties of 1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 333.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 8682525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).