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

C17H20BrN3S — CID 100753736

IUPAC1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H20BrN3S/c1-13-3-9-16(10-4-13)21(2)12-11-19-17(22)20-15-7-5-14(18)6-8-15/h3-10H,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyPFWCTUFVIAFUMS-UHFFFAOYSA-N
MW378.34 g/mol
LogP4.18
Rot. Bonds5

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

1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea (PubChem CID 100753736) has the molecular formula C17H20BrN3S and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
PubChem CID100753736
Molecular FormulaC17H20BrN3S
Molecular Weight378.34 g/mol
Exact Mass377.06
IUPAC Name1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H20BrN3S/c1-13-3-9-16(10-4-13)21(2)12-11-19-17(22)20-15-7-5-14(18)6-8-15/h3-10H,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyPFWCTUFVIAFUMS-UHFFFAOYSA-N
XLogP4.18
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 54.18
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'}

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Related Compounds

1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea
CID 100754175
1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753935
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100754053
1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753704
1-(4-bromophenyl)-3-propylthiourea
CID 2244101
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254
1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753377
1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea
CID 100754501
1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100682404
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100753484
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea (CID 100753736) is 1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea is Cc1ccc(N(C)CCNC(=S)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
The InChIKey is PFWCTUFVIAFUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3S/c1-13-3-9-16(10-4-13)21(2)12-11-19-17(22)20-15-7-5-14(18)6-8-15/h3-10H,11-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea?
1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea has a molecular weight of 378.34 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea is sourced from PubChem (CID 100753736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).