1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea

C13H23ClN4OS — CID 4866611

IUPAC1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCCCn1cc(Cl)c(C)n1
InChIInChI=1S/C13H23ClN4OS/c1-3-19-9-5-7-16-13(20)15-6-4-8-18-10-12(14)11(2)17-18/h10H,3-9H2,1-2H3,(H2,15,16,20)
InChIKeyBCUVBDGMKYMRQE-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.13
Rot. Bonds9

About 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea

1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 4866611) has the molecular formula C13H23ClN4OS and a molecular weight of 318.87 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea
PubChem CID4866611
Molecular FormulaC13H23ClN4OS
Molecular Weight318.87 g/mol
Exact Mass318.13
IUPAC Name1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCCCn1cc(Cl)c(C)n1
InChIInChI=1S/C13H23ClN4OS/c1-3-19-9-5-7-16-13(20)15-6-4-8-18-10-12(14)11(2)17-18/h10H,3-9H2,1-2H3,(H2,15,16,20)
InChIKeyBCUVBDGMKYMRQE-UHFFFAOYSA-N
XLogP2.13
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea (CID 4866611) is 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCCCn1cc(Cl)c(C)n1.
What is the InChIKey of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is BCUVBDGMKYMRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4OS/c1-3-19-9-5-7-16-13(20)15-6-4-8-18-10-12(14)11(2)17-18/h10H,3-9H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea?
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 318.87 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 4866611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).