1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea

C17H19BrClN3S — CID 100753935

IUPAC1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C17H19BrClN3S/c1-12-3-6-14(7-4-12)22(2)10-9-20-17(23)21-13-5-8-15(18)16(19)11-13/h3-8,11H,9-10H2,1-2H3,(H2,20,21,23)
InChIKeyUMSSETSOBCLEBN-UHFFFAOYSA-N
MW412.78 g/mol
LogP4.83
Rot. Bonds5

About 1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea (PubChem CID 100753935) has the molecular formula C17H19BrClN3S and a molecular weight of 412.78 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
PubChem CID100753935
Molecular FormulaC17H19BrClN3S
Molecular Weight412.78 g/mol
Exact Mass411.02
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C17H19BrClN3S/c1-12-3-6-14(7-4-12)22(2)10-9-20-17(23)21-13-5-8-15(18)16(19)11-13/h3-8,11H,9-10H2,1-2H3,(H2,20,21,23)
InChIKeyUMSSETSOBCLEBN-UHFFFAOYSA-N
XLogP4.83
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.78
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_B(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea
CID 100754501
1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753736
1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea
CID 100754175
1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753704
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100754053
ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754623
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
ethyl 2-chloro-5-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754615
1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
CID 3732549
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
CID 100584397

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea (CID 100753935) is 1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea is Cc1ccc(N(C)CCNC(=S)Nc2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
The InChIKey is UMSSETSOBCLEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN3S/c1-12-3-6-14(7-4-12)22(2)10-9-20-17(23)21-13-5-8-15(18)16(19)11-13/h3-8,11H,9-10H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea has a molecular weight of 412.78 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea is sourced from PubChem (CID 100753935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).