1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea

C13H20ClN3S — CID 2454885

IUPAC1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCCCN(C)C
InChIInChI=1S/C13H20ClN3S/c1-10-11(14)6-4-7-12(10)16-13(18)15-8-5-9-17(2)3/h4,6-7H,5,8-9H2,1-3H3,(H2,15,16,18)
InChIKeyUNIIMKOHYOBZPK-UHFFFAOYSA-N
MW285.84 g/mol
LogP2.89
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea (PubChem CID 2454885) has the molecular formula C13H20ClN3S and a molecular weight of 285.84 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea
PubChem CID2454885
Molecular FormulaC13H20ClN3S
Molecular Weight285.84 g/mol
Exact Mass285.11
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCCCN(C)C
InChIInChI=1S/C13H20ClN3S/c1-10-11(14)6-4-7-12(10)16-13(18)15-8-5-9-17(2)3/h4,6-7H,5,8-9H2,1-3H3,(H2,15,16,18)
InChIKeyUNIIMKOHYOBZPK-UHFFFAOYSA-N
XLogP2.89
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea (CID 2454885) is 1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea is Cc1c(Cl)cccc1NC(=S)NCCCN(C)C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea?
The InChIKey is UNIIMKOHYOBZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3S/c1-10-11(14)6-4-7-12(10)16-13(18)15-8-5-9-17(2)3/h4,6-7H,5,8-9H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea has a molecular weight of 285.84 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 2454885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).