1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea

C14H13Cl2N3S — CID 2374189

IUPAC1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea
SMILESNN(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2N3S/c15-12-7-6-11(8-13(12)16)18-14(20)19(17)9-10-4-2-1-3-5-10/h1-8H,9,17H2,(H,18,20)
InChIKeyCSZPZXHGANOWNS-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.07
Rot. Bonds3

About 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea

1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea (PubChem CID 2374189) has the molecular formula C14H13Cl2N3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea
PubChem CID2374189
Molecular FormulaC14H13Cl2N3S
Molecular Weight326.25 g/mol
Exact Mass325.02
IUPAC Name1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea
SMILESNN(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2N3S/c15-12-7-6-11(8-13(12)16)18-14(20)19(17)9-10-4-2-1-3-5-10/h1-8H,9,17H2,(H,18,20)
InChIKeyCSZPZXHGANOWNS-UHFFFAOYSA-N
XLogP4.07
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.07
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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Related Compounds

N-(5-chloro-2-methylphenyl)-1-methylhydrazine-1-carbothioamide
CID 2738048
1-Cyclohexyl-3-(3,4-dichlorophenyl)thiourea
CID 773317
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
2-(4-Chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906508
1-(3-Chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 972392
N-(3-chloro-4-methylphenyl)-1-methylhydrazinecarbothioamide
CID 1252181
1-(3-Chloroanilino)-3-(3-methylphenyl)thiourea
CID 2429573
1-Benzyl-3-(4-chlorophenyl)thiourea
CID 773319
1-(4-Chlorobenzyl)-3-phenylthiourea
CID 1471468
N-(3,4-dichlorophenyl)-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 2803945
1-(3-Chlorophenyl)-3-(phenylmethyl)thiourea
CID 826714
3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006070

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea (CID 2374189) is 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea is NN(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is CSZPZXHGANOWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3S/c15-12-7-6-11(8-13(12)16)18-14(20)19(17)9-10-4-2-1-3-5-10/h1-8H,9,17H2,(H,18,20).
What are the key properties of 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea?
1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 326.25 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 2374189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).