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

C8H10ClN3S — CID 57365425

IUPAC1-(aminomethyl)-3-(4-chlorophenyl)thiourea
SMILESNCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H10ClN3S/c9-6-1-3-7(4-2-6)12-8(13)11-5-10/h1-4H,5,10H2,(H2,11,12,13)
InChIKeyBIKNWDUHYGALSH-UHFFFAOYSA-N
MW215.71 g/mol
LogP1.54
Rot. Bonds2

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

1-(aminomethyl)-3-(4-chlorophenyl)thiourea (PubChem CID 57365425) has the molecular formula C8H10ClN3S and a molecular weight of 215.71 g/mol. Its IUPAC name is 1-(aminomethyl)-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(aminomethyl)-3-(4-chlorophenyl)thiourea
PubChem CID57365425
Molecular FormulaC8H10ClN3S
Molecular Weight215.71 g/mol
Exact Mass215.03
IUPAC Name1-(aminomethyl)-3-(4-chlorophenyl)thiourea
SMILESNCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H10ClN3S/c9-6-1-3-7(4-2-6)12-8(13)11-5-10/h1-4H,5,10H2,(H2,11,12,13)
InChIKeyBIKNWDUHYGALSH-UHFFFAOYSA-N
XLogP1.54
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
CID 87893882
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672550
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride
CID 155549838
1-(4-chlorophenyl)-3-cyanothiourea
CID 11805994
1-(3-aminopropyl)-3-(4-hydroxyphenyl)thiourea
CID 87650524
1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea
CID 8771058
1-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 134101285

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-(aminomethyl)-3-(4-chlorophenyl)thiourea (CID 57365425) is 1-(aminomethyl)-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-(aminomethyl)-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-(aminomethyl)-3-(4-chlorophenyl)thiourea is NCNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(aminomethyl)-3-(4-chlorophenyl)thiourea?
The InChIKey is BIKNWDUHYGALSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S/c9-6-1-3-7(4-2-6)12-8(13)11-5-10/h1-4H,5,10H2,(H2,11,12,13).
What are the key properties of 1-(aminomethyl)-3-(4-chlorophenyl)thiourea?
1-(aminomethyl)-3-(4-chlorophenyl)thiourea has a molecular weight of 215.71 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 57365425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).