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

C9H12ClN3S — CID 3036231

IUPAC1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea
SMILESNC(=S)N(N)CCc1ccccc1Cl
InChIInChI=1S/C9H12ClN3S/c10-8-4-2-1-3-7(8)5-6-13(12)9(11)14/h1-4H,5-6,12H2,(H2,11,14)
InChIKeyCEULINRDXMJGKE-UHFFFAOYSA-N
MW229.74 g/mol
LogP1.30
Rot. Bonds3

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

1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea (PubChem CID 3036231) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea
PubChem CID3036231
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea
SMILESNC(=S)N(N)CCc1ccccc1Cl
InChIInChI=1S/C9H12ClN3S/c10-8-4-2-1-3-7(8)5-6-13(12)9(11)14/h1-4H,5-6,12H2,(H2,11,14)
InChIKeyCEULINRDXMJGKE-UHFFFAOYSA-N
XLogP1.30
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 51.30
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea (CID 3036231) is 1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea is NC(=S)N(N)CCc1ccccc1Cl.
What is the InChIKey of 1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea?
The InChIKey is CEULINRDXMJGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c10-8-4-2-1-3-7(8)5-6-13(12)9(11)14/h1-4H,5-6,12H2,(H2,11,14).
What are the key properties of 1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea?
1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea has a molecular weight of 229.74 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 3036231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).