1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea

C12H20ClN5O2S — CID 4058396

IUPAC1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C12H20ClN5O2S/c1-4-20-7-5-6-14-12(21)16-15-11(19)10-9(13)8(2)17-18(10)3/h4-7H2,1-3H3,(H,15,19)(H2,14,16,21)
InChIKeyRPZDSTREHJHICK-UHFFFAOYSA-N
MW333.85 g/mol
LogP0.92
Rot. Bonds6

About 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea

1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea (PubChem CID 4058396) has the molecular formula C12H20ClN5O2S and a molecular weight of 333.85 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea
PubChem CID4058396
Molecular FormulaC12H20ClN5O2S
Molecular Weight333.85 g/mol
Exact Mass333.10
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C12H20ClN5O2S/c1-4-20-7-5-6-14-12(21)16-15-11(19)10-9(13)8(2)17-18(10)3/h4-7H2,1-3H3,(H,15,19)(H2,14,16,21)
InChIKeyRPZDSTREHJHICK-UHFFFAOYSA-N
XLogP0.92
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.85
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-cyclohexylhydrazinecarboxamide
CID 831788
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1767168
1-Butyl-3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]thiourea
CID 1766431
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1766536
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-isobutylhydrazinecarbothioamide
CID 1767190
N-butyl-2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 4230051
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-cyclohexylhydrazinecarbothioamide
CID 1231742
1-[(4-Chloro-2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea
CID 843640
1-(1 Ethyl-3-methylpyrazole-5-carbonyl)-4-(3-methoxy-n-propyl)-3-thiosemicarbazide
CID 2744197
2-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(2-methoxyethyl)hydrazinecarbothioamide
CID 2172577
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-isobutylhydrazinecarbothioamide
CID 1766570
1-[(4-Chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea
CID 3392098

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea (CID 4058396) is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea?
The InChIKey is RPZDSTREHJHICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5O2S/c1-4-20-7-5-6-14-12(21)16-15-11(19)10-9(13)8(2)17-18(10)3/h4-7H2,1-3H3,(H,15,19)(H2,14,16,21).
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea?
1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea has a molecular weight of 333.85 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 4058396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).