1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

C13H18ClN7OS — CID 4777192

IUPAC1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1cc(Cl)c(C(=O)NNC(=S)Nc2cnn(CC)c2C)n1
InChIInChI=1S/C13H18ClN7OS/c1-4-20-7-9(14)11(19-20)12(22)17-18-13(23)16-10-6-15-21(5-2)8(10)3/h6-7H,4-5H2,1-3H3,(H,17,22)(H2,16,18,23)
InChIKeyHNNYXAFPICACCR-UHFFFAOYSA-N
MW355.86 g/mol
LogP1.71
Rot. Bonds4

About 1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (PubChem CID 4777192) has the molecular formula C13H18ClN7OS and a molecular weight of 355.86 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
PubChem CID4777192
Molecular FormulaC13H18ClN7OS
Molecular Weight355.86 g/mol
Exact Mass355.10
IUPAC Name1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1cc(Cl)c(C(=O)NNC(=S)Nc2cnn(CC)c2C)n1
InChIInChI=1S/C13H18ClN7OS/c1-4-20-7-9(14)11(19-20)12(22)17-18-13(23)16-10-6-15-21(5-2)8(10)3/h6-7H,4-5H2,1-3H3,(H,17,22)(H2,16,18,23)
InChIKeyHNNYXAFPICACCR-UHFFFAOYSA-N
XLogP1.71
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 51.71
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

CID 842992
CID 842992
CID 1767260
CID 1767260
CID 4684945
CID 4684945
CID 4777348
CID 4777348
CID 4862658
CID 4862658
CID 4772506
CID 4772506
CID 1767002
CID 1767002
CID 3392098
CID 3392098
CID 4773097
CID 4773097
CID 1233747
CID 1233747
CID 4769445
CID 4769445
CID 4771517
CID 4771517

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (CID 4777192) is 1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is CCn1cc(Cl)c(C(=O)NNC(=S)Nc2cnn(CC)c2C)n1.
What is the InChIKey of 1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The InChIKey is HNNYXAFPICACCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN7OS/c1-4-20-7-9(14)11(19-20)12(22)17-18-13(23)16-10-6-15-21(5-2)8(10)3/h6-7H,4-5H2,1-3H3,(H,17,22)(H2,16,18,23).
What are the key properties of 1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea has a molecular weight of 355.86 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4777192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).