1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea

C8H9ClN4S — CID 3919021

IUPAC1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea
SMILESNC(N)=NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN4S/c9-5-1-3-6(4-2-5)12-8(14)13-7(10)11/h1-4H,(H5,10,11,12,13,14)
InChIKeyZEUJCYADFATLCX-UHFFFAOYSA-N
MW228.71 g/mol
LogP1.31
Rot. Bonds1

About 1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea

1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea (PubChem CID 3919021) has the molecular formula C8H9ClN4S and a molecular weight of 228.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea
PubChem CID3919021
Molecular FormulaC8H9ClN4S
Molecular Weight228.71 g/mol
Exact Mass228.02
IUPAC Name1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea
SMILESNC(N)=NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN4S/c9-5-1-3-6(4-2-5)12-8(14)13-7(10)11/h1-4H,(H5,10,11,12,13,14)
InChIKeyZEUJCYADFATLCX-UHFFFAOYSA-N
XLogP1.31
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.71
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(diaminomethylidene)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea (CID 3919021) is 1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea is NC(N)=NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea?
The InChIKey is ZEUJCYADFATLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4S/c9-5-1-3-6(4-2-5)12-8(14)13-7(10)11/h1-4H,(H5,10,11,12,13,14).
What are the key properties of 1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea?
1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea has a molecular weight of 228.71 g/mol, XLogP of 1.31, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(diaminomethylidene)thiourea is sourced from PubChem (CID 3919021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).