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

C15H23ClN6S — CID 19327094

IUPAC1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCCn1ncc(Cl)c1CNC(=S)NCCCn1nc(C)cc1C
InChIInChI=1S/C15H23ClN6S/c1-4-21-14(13(16)9-19-21)10-18-15(23)17-6-5-7-22-12(3)8-11(2)20-22/h8-9H,4-7,10H2,1-3H3,(H2,17,18,23)
InChIKeyXXBDNYWZXNCPOD-UHFFFAOYSA-N
MW354.91 g/mol
LogP2.42
Rot. Bonds7

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

1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (PubChem CID 19327094) has the molecular formula C15H23ClN6S and a molecular weight of 354.91 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
PubChem CID19327094
Molecular FormulaC15H23ClN6S
Molecular Weight354.91 g/mol
Exact Mass354.14
IUPAC Name1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCCn1ncc(Cl)c1CNC(=S)NCCCn1nc(C)cc1C
InChIInChI=1S/C15H23ClN6S/c1-4-21-14(13(16)9-19-21)10-18-15(23)17-6-5-7-22-12(3)8-11(2)20-22/h8-9H,4-7,10H2,1-3H3,(H2,17,18,23)
InChIKeyXXBDNYWZXNCPOD-UHFFFAOYSA-N
XLogP2.42
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.91
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (CID 19327094) is 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is CCn1ncc(Cl)c1CNC(=S)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The InChIKey is XXBDNYWZXNCPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN6S/c1-4-21-14(13(16)9-19-21)10-18-15(23)17-6-5-7-22-12(3)8-11(2)20-22/h8-9H,4-7,10H2,1-3H3,(H2,17,18,23).
What are the key properties of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea has a molecular weight of 354.91 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19327094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).