1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea

C17H19BrClN3OS — CID 100754501

IUPAC1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea
SMILESCOc1ccc(N(C)CCNC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C17H19BrClN3OS/c1-22(13-4-6-14(23-2)7-5-13)10-9-20-17(24)21-12-3-8-15(18)16(19)11-12/h3-8,11H,9-10H2,1-2H3,(H2,20,21,24)
InChIKeyAXZBIAHDUGDHGF-UHFFFAOYSA-N
MW428.78 g/mol
LogP4.53
Rot. Bonds6

About 1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea (PubChem CID 100754501) has the molecular formula C17H19BrClN3OS and a molecular weight of 428.78 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea
PubChem CID100754501
Molecular FormulaC17H19BrClN3OS
Molecular Weight428.78 g/mol
Exact Mass427.01
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea
SMILESCOc1ccc(N(C)CCNC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C17H19BrClN3OS/c1-22(13-4-6-14(23-2)7-5-13)10-9-20-17(24)21-12-3-8-15(18)16(19)11-12/h3-8,11H,9-10H2,1-2H3,(H2,20,21,24)
InChIKeyAXZBIAHDUGDHGF-UHFFFAOYSA-N
XLogP4.53
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.78
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_B(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753935
ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754623
ethyl 2-chloro-5-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754615
1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100754476
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
CID 19687608
1-(4-bromo-3-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652452
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130
1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753736
1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
CID 3732549
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100754053

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea (CID 100754501) is 1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea is COc1ccc(N(C)CCNC(=S)Nc2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea?
The InChIKey is AXZBIAHDUGDHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN3OS/c1-22(13-4-6-14(23-2)7-5-13)10-9-20-17(24)21-12-3-8-15(18)16(19)11-12/h3-8,11H,9-10H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea has a molecular weight of 428.78 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea is sourced from PubChem (CID 100754501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).