1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea

C11H15ClN6S — CID 19327166

IUPAC1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NCc2c(Cl)cnn2C)cnn1C
InChIInChI=1S/C11H15ClN6S/c1-7-9(5-15-17(7)2)16-11(19)13-6-10-8(12)4-14-18(10)3/h4-5H,6H2,1-3H3,(H2,13,16,19)
InChIKeySLBWCNHVCYQVRF-UHFFFAOYSA-N
MW298.80 g/mol
LogP1.60
Rot. Bonds3

About 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea

1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (PubChem CID 19327166) has the molecular formula C11H15ClN6S and a molecular weight of 298.80 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
PubChem CID19327166
Molecular FormulaC11H15ClN6S
Molecular Weight298.80 g/mol
Exact Mass298.08
IUPAC Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NCc2c(Cl)cnn2C)cnn1C
InChIInChI=1S/C11H15ClN6S/c1-7-9(5-15-17(7)2)16-11(19)13-6-10-8(12)4-14-18(10)3/h4-5H,6H2,1-3H3,(H2,13,16,19)
InChIKeySLBWCNHVCYQVRF-UHFFFAOYSA-N
XLogP1.60
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19572902
N-Cyclopropyl-N'-(1,3-dimethyl-1H-pyrazol-4-YL)thiourea
CID 4767640
1-(1,5-dimethyl-1H-pyrazol-4-yl)-3-propan-2-ylthiourea
CID 4767720
1-(1,3-Dimethylpyrazol-4-yl)-3-(2-methylpropyl)thiourea
CID 4767918
1-[3-(4-Chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea
CID 4776125
1-[3-(4-Chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 4776183
N-(1,3-Dimethyl-1H-pyrazol-4-YL)-N'-[3-(4-methyl-1H-pyrazol-1-YL)propyl]thiourea
CID 4866488
1-(1,5-dimethyl-1H-pyrazol-4-yl)thiourea
CID 7176013
5-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 17021420
1-butan-2-yl-3-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)methyl]thiourea
CID 17024053
1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-4-amine
CID 17024649
1-Butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea
CID 17265147

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (CID 19327166) is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is Cc1c(NC(=S)NCc2c(Cl)cnn2C)cnn1C.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The InChIKey is SLBWCNHVCYQVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN6S/c1-7-9(5-15-17(7)2)16-11(19)13-6-10-8(12)4-14-18(10)3/h4-5H,6H2,1-3H3,(H2,13,16,19).
What are the key properties of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea has a molecular weight of 298.80 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 19327166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).