1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea

C10H12ClN3S — CID 2725240

IUPAC1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea
SMILESCC(C)=NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClN3S/c1-7(2)13-14-10(15)12-9-5-3-8(11)4-6-9/h3-6H,1-2H3,(H2,12,14,15)
InChIKeySKQWHPYZHMUFCK-UHFFFAOYSA-N
MW241.75 g/mol
LogP3.02
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea

1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea (PubChem CID 2725240) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea
PubChem CID2725240
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC Name1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea
SMILESCC(C)=NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClN3S/c1-7(2)13-14-10(15)12-9-5-3-8(11)4-6-9/h3-6H,1-2H3,(H2,12,14,15)
InChIKeySKQWHPYZHMUFCK-UHFFFAOYSA-N
XLogP3.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-chlorophenyl)-3-(propan-2-ylideneamino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea (CID 2725240) is 1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea is CC(C)=NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea?
The InChIKey is SKQWHPYZHMUFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S/c1-7(2)13-14-10(15)12-9-5-3-8(11)4-6-9/h3-6H,1-2H3,(H2,12,14,15).
What are the key properties of 1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea?
1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea has a molecular weight of 241.75 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(propan-2-ylideneamino)thiourea is sourced from PubChem (CID 2725240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).