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

C12H17N7OS — CID 4774937

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1ccn(CC(=O)NNC(=S)Nc2cn(C)nc2C)n1
InChIInChI=1S/C12H17N7OS/c1-8-4-5-19(16-8)7-11(20)14-15-12(21)13-10-6-18(3)17-9(10)2/h4-6H,7H2,1-3H3,(H,14,20)(H2,13,15,21)
InChIKeyJWMATDRVGDYAEV-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.25
Rot. Bonds3

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

1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 4774937) has the molecular formula C12H17N7OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
PubChem CID4774937
Molecular FormulaC12H17N7OS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1ccn(CC(=O)NNC(=S)Nc2cn(C)nc2C)n1
InChIInChI=1S/C12H17N7OS/c1-8-4-5-19(16-8)7-11(20)14-15-12(21)13-10-6-18(3)17-9(10)2/h4-6H,7H2,1-3H3,(H,14,20)(H2,13,15,21)
InChIKeyJWMATDRVGDYAEV-UHFFFAOYSA-N
XLogP0.25
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-methyl-2-[(3-methyl-1H-pyrazol-1-yl)acetyl]hydrazinecarbothioamide
CID 1231820
1-[[2-[3-(Difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
CID 4775098
N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetyl}-1-hydrazinecarbothioamide
CID 4777057
2-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4777138
N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]propanoyl}-1-hydrazinecarbothioamide
CID 4777356
2-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-N-(1,3-dimethyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4862658
N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide hydrochloride
CID 45928649
N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-2-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}hydrazinecarbothioamide hydrochloride
CID 45928651
N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 3461296
N~1~-Ethyl-2-[2-(3-methyl-1H-pyrazol-1-YL)acetyl]-1-hydrazinecarbothioamide
CID 4765254
N-(3-methoxypropyl)-2-[(3-methyl-1H-pyrazol-1-yl)acetyl]hydrazinecarbothioamide
CID 4773511
N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 4774732

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea (CID 4774937) is 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea is Cc1ccn(CC(=O)NNC(=S)Nc2cn(C)nc2C)n1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is JWMATDRVGDYAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7OS/c1-8-4-5-19(16-8)7-11(20)14-15-12(21)13-10-6-18(3)17-9(10)2/h4-6H,7H2,1-3H3,(H,14,20)(H2,13,15,21).
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 307.38 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 4774937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).