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

C15H28ClN5S — CID 4776125

IUPAC1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCCCn1cc(Cl)c(C)n1
InChIInChI=1S/C15H28ClN5S/c1-4-20(5-2)10-6-8-17-15(22)18-9-7-11-21-12-14(16)13(3)19-21/h12H,4-11H2,1-3H3,(H2,17,18,22)
InChIKeyRDHMSVHLYOJCIX-UHFFFAOYSA-N
MW345.94 g/mol
LogP2.43
Rot. Bonds10

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

1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea (PubChem CID 4776125) has the molecular formula C15H28ClN5S and a molecular weight of 345.94 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea
PubChem CID4776125
Molecular FormulaC15H28ClN5S
Molecular Weight345.94 g/mol
Exact Mass345.18
IUPAC Name1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCCCn1cc(Cl)c(C)n1
InChIInChI=1S/C15H28ClN5S/c1-4-20(5-2)10-6-8-17-15(22)18-9-7-11-21-12-14(16)13(3)19-21/h12H,4-11H2,1-3H3,(H2,17,18,22)
InChIKeyRDHMSVHLYOJCIX-UHFFFAOYSA-N
XLogP2.43
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.94
LogP ≤ 52.43
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-(diethylamino)propyl]thiourea?
The IUPAC name of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea (CID 4776125) is 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea.
What is the SMILES notation for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea?
The canonical SMILES for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea is CCN(CC)CCCNC(=S)NCCCn1cc(Cl)c(C)n1.
What is the InChIKey of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea?
The InChIKey is RDHMSVHLYOJCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClN5S/c1-4-20(5-2)10-6-8-17-15(22)18-9-7-11-21-12-14(16)13(3)19-21/h12H,4-11H2,1-3H3,(H2,17,18,22).
What are the key properties of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea?
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(diethylamino)propyl]thiourea has a molecular weight of 345.94 g/mol, XLogP of 2.43, 10 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-(diethylamino)propyl]thiourea is sourced from PubChem (CID 4776125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).