1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea

C16H19ClN4OS — CID 2956728

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H19ClN4OS/c17-13-5-3-12(4-6-13)10-21-11-14(8-19-21)20-16(23)18-9-15-2-1-7-22-15/h3-6,8,11,15H,1-2,7,9-10H2,(H2,18,20,23)
InChIKeyZAUGEDQIMRFBDL-UHFFFAOYSA-N
MW350.88 g/mol
LogP3.05
Rot. Bonds5

About 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2956728) has the molecular formula C16H19ClN4OS and a molecular weight of 350.88 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2956728
Molecular FormulaC16H19ClN4OS
Molecular Weight350.88 g/mol
Exact Mass350.10
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H19ClN4OS/c17-13-5-3-12(4-6-13)10-21-11-14(8-19-21)20-16(23)18-9-15-2-1-7-22-15/h3-6,8,11,15H,1-2,7,9-10H2,(H2,18,20,23)
InChIKeyZAUGEDQIMRFBDL-UHFFFAOYSA-N
XLogP3.05
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.88
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea (CID 2956728) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1cnn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ZAUGEDQIMRFBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS/c17-13-5-3-12(4-6-13)10-21-11-14(8-19-21)20-16(23)18-9-15-2-1-7-22-15/h3-6,8,11,15H,1-2,7,9-10H2,(H2,18,20,23).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 350.88 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2956728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).