1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea

C18H22BrN3OS — CID 3846037

IUPAC1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccc(N(C)C)cc2)cc1Br
InChIInChI=1S/C18H22BrN3OS/c1-22(2)15-7-5-14(6-8-15)21-18(24)20-11-10-13-4-9-17(23-3)16(19)12-13/h4-9,12H,10-11H2,1-3H3,(H2,20,21,24)
InChIKeyRLPXCPCRKVYPIR-UHFFFAOYSA-N
MW408.37 g/mol
LogP4.05
Rot. Bonds6

About 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea

1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea (PubChem CID 3846037) has the molecular formula C18H22BrN3OS and a molecular weight of 408.37 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea
PubChem CID3846037
Molecular FormulaC18H22BrN3OS
Molecular Weight408.37 g/mol
Exact Mass407.07
IUPAC Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccc(N(C)C)cc2)cc1Br
InChIInChI=1S/C18H22BrN3OS/c1-22(2)15-7-5-14(6-8-15)21-18(24)20-11-10-13-4-9-17(23-3)16(19)12-13/h4-9,12H,10-11H2,1-3H3,(H2,20,21,24)
InChIKeyRLPXCPCRKVYPIR-UHFFFAOYSA-N
XLogP4.05
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol
CID 63895968
1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 5092422
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 115178909
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine;hydroiodide
CID 111215164
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 3859417
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
CID 3781568
2-(3,4-dimethoxyphenyl)-N-[2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 16889439
4-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]butanamide
CID 110424664

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea?
The IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea (CID 3846037) is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea.
What is the SMILES notation for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea?
The canonical SMILES for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea is COc1ccc(CCNC(=S)Nc2ccc(N(C)C)cc2)cc1Br.
What is the InChIKey of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea?
The InChIKey is RLPXCPCRKVYPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3OS/c1-22(2)15-7-5-14(6-8-15)21-18(24)20-11-10-13-4-9-17(23-3)16(19)12-13/h4-9,12H,10-11H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea?
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea has a molecular weight of 408.37 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 3846037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).