1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea

C11H16ClN3S — CID 887037

IUPAC1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C11H16ClN3S/c1-15(2)7-6-13-11(16)14-10-5-3-4-9(12)8-10/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16)
InChIKeyOWAJMROHTFWTPH-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.19
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea (PubChem CID 887037) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea
PubChem CID887037
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC Name1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C11H16ClN3S/c1-15(2)7-6-13-11(16)14-10-5-3-4-9(12)8-10/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16)
InChIKeyOWAJMROHTFWTPH-UHFFFAOYSA-N
XLogP2.19
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea (CID 887037) is 1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea is CN(C)CCNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The InChIKey is OWAJMROHTFWTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3S/c1-15(2)7-6-13-11(16)14-10-5-3-4-9(12)8-10/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea?
1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea has a molecular weight of 257.79 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 887037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).