1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

C16H24Cl2N6S — CID 19573251

IUPAC1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCCCn2nc(C)c(Cl)c2Cl)n1
InChIInChI=1S/C16H24Cl2N6S/c1-11-10-12(2)23(21-11)8-4-6-19-16(25)20-7-5-9-24-15(18)14(17)13(3)22-24/h10H,4-9H2,1-3H3,(H2,19,20,25)
InChIKeyYKEZALBQSVEKFV-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.26
Rot. Bonds8

About 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (PubChem CID 19573251) has the molecular formula C16H24Cl2N6S and a molecular weight of 403.38 g/mol. Its IUPAC name is 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
PubChem CID19573251
Molecular FormulaC16H24Cl2N6S
Molecular Weight403.38 g/mol
Exact Mass402.12
IUPAC Name1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCCCn2nc(C)c(Cl)c2Cl)n1
InChIInChI=1S/C16H24Cl2N6S/c1-11-10-12(2)23(21-11)8-4-6-19-16(25)20-7-5-9-24-15(18)14(17)13(3)22-24/h10H,4-9H2,1-3H3,(H2,19,20,25)
InChIKeyYKEZALBQSVEKFV-UHFFFAOYSA-N
XLogP3.26
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea
CID 19573221
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324813
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334293
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19537924
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19344624
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea
CID 4768528
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445663
1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19403366
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 110914283

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (CID 19573251) is 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is Cc1cc(C)n(CCCNC(=S)NCCCn2nc(C)c(Cl)c2Cl)n1.
What is the InChIKey of 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The InChIKey is YKEZALBQSVEKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N6S/c1-11-10-12(2)23(21-11)8-4-6-19-16(25)20-7-5-9-24-15(18)14(17)13(3)22-24/h10H,4-9H2,1-3H3,(H2,19,20,25).
What are the key properties of 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea has a molecular weight of 403.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19573251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).