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

C14H20ClN7OS — CID 4777007

IUPAC1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)Cn2nc(C)c(Cl)c2C)c1C
InChIInChI=1S/C14H20ClN7OS/c1-5-21-9(3)11(6-16-21)17-14(24)19-18-12(23)7-22-10(4)13(15)8(2)20-22/h6H,5,7H2,1-4H3,(H,18,23)(H2,17,19,24)
InChIKeyMVYZCIDUFYKOFA-UHFFFAOYSA-N
MW369.88 g/mol
LogP1.70
Rot. Bonds4

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

1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (PubChem CID 4777007) has the molecular formula C14H20ClN7OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
PubChem CID4777007
Molecular FormulaC14H20ClN7OS
Molecular Weight369.88 g/mol
Exact Mass369.11
IUPAC Name1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)Cn2nc(C)c(Cl)c2C)c1C
InChIInChI=1S/C14H20ClN7OS/c1-5-21-9(3)11(6-16-21)17-14(24)19-18-12(23)7-22-10(4)13(15)8(2)20-22/h6H,5,7H2,1-4H3,(H,18,23)(H2,17,19,24)
InChIKeyMVYZCIDUFYKOFA-UHFFFAOYSA-N
XLogP1.70
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 51.70
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 5303558
CID 5303558
CID 4775098
CID 4775098
CID 4777057
CID 4777057
CID 4777138
CID 4777138
CID 4777190
CID 4777190
CID 4777348
CID 4777348
CID 4777356
CID 4777356
CID 19517590
CID 19517590
CID 45928649
CID 45928649
CID 45928651
CID 45928651
CID 45928657
CID 45928657
CID 3461296
CID 3461296

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (CID 4777007) is 1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is CCn1ncc(NC(=S)NNC(=O)Cn2nc(C)c(Cl)c2C)c1C.
What is the InChIKey of 1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The InChIKey is MVYZCIDUFYKOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN7OS/c1-5-21-9(3)11(6-16-21)17-14(24)19-18-12(23)7-22-10(4)13(15)8(2)20-22/h6H,5,7H2,1-4H3,(H,18,23)(H2,17,19,24).
What are the key properties of 1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea has a molecular weight of 369.88 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4777007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).