1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea

C9H12ClN3S — CID 710107

IUPAC1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESNNC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN3S/c10-8-3-1-7(2-4-8)5-6-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14)
InChIKeyZLRCVMRQYKDFAL-UHFFFAOYSA-N
MW229.74 g/mol
LogP1.22
Rot. Bonds3

About 1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea

1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea (PubChem CID 710107) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea
PubChem CID710107
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESNNC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN3S/c10-8-3-1-7(2-4-8)5-6-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14)
InChIKeyZLRCVMRQYKDFAL-UHFFFAOYSA-N
XLogP1.22
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Amino-1-(2-phenylethyl)thiourea
CID 2305793
1-[2-(4-Chlorophenyl)ethyl]-3-cyclohexylthiourea
CID 7943416
N1-Phenethyl-2-(4-chlorobenzylidene)hydrazine-1-carbothioamide
CID 6861416
1-[(4-Chlorophenyl)methyl]-3-propylthiourea
CID 2122189
1-(4-Chlorobenzyl)-3-methylthiourea
CID 799744
2H-Imidazole-2-thione, 1,3-dihydro-4-((4-chlorophenyl)methyl)-
CID 3022081
1-[2-(4-Chlorophenyl)ethyl]-3-cyclopentylthiourea
CID 891637
1-[2-(4-Chlorophenyl)ethyl]-3-cyclopropylthiourea
CID 2034070
1-(4-Chlorobenzyl)-3-ethylthiourea
CID 2917805
N-[2-(4-chlorophenyl)ethyl]thiourea
CID 12398786
Semicarbazide, 2-(o-chlorophenethyl)-3-thio-
CID 3036231
4-(4-Methylphenethyl)-3-thiosemicarbazide
CID 2759979

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea (CID 710107) is 1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea is NNC(=S)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea?
The InChIKey is ZLRCVMRQYKDFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c10-8-3-1-7(2-4-8)5-6-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14).
What are the key properties of 1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea?
1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea has a molecular weight of 229.74 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(4-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 710107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).