3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea

C21H21BrN2OS — CID 4592206

IUPAC3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
SMILESCCc1ccc(CN(Cc2ccco2)C(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H21BrN2OS/c1-2-16-5-7-17(8-6-16)14-24(15-20-4-3-13-25-20)21(26)23-19-11-9-18(22)10-12-19/h3-13H,2,14-15H2,1H3,(H,23,26)
InChIKeyIZFBELWVPNWMNC-UHFFFAOYSA-N
MW429.38 g/mol
LogP6.00
Rot. Bonds6

About 3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea

3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea (PubChem CID 4592206) has the molecular formula C21H21BrN2OS and a molecular weight of 429.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
PubChem CID4592206
Molecular FormulaC21H21BrN2OS
Molecular Weight429.38 g/mol
Exact Mass428.06
IUPAC Name3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
SMILESCCc1ccc(CN(Cc2ccco2)C(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H21BrN2OS/c1-2-16-5-7-17(8-6-16)14-24(15-20-4-3-13-25-20)21(26)23-19-11-9-18(22)10-12-19/h3-13H,2,14-15H2,1H3,(H,23,26)
InChIKeyIZFBELWVPNWMNC-UHFFFAOYSA-N
XLogP6.00
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 7954747
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065
3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4118039
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729
3-(4-ethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510880
3-(4-bromophenyl)-1-ethyl-1-(furan-2-ylmethyl)urea
CID 47031796
1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 5099180
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
CID 17376956
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841
1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4182676
1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 4294910

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea (CID 4592206) is 3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea is CCc1ccc(CN(Cc2ccco2)C(=S)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea?
The InChIKey is IZFBELWVPNWMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2OS/c1-2-16-5-7-17(8-6-16)14-24(15-20-4-3-13-25-20)21(26)23-19-11-9-18(22)10-12-19/h3-13H,2,14-15H2,1H3,(H,23,26).
What are the key properties of 3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea?
3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea has a molecular weight of 429.38 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 4592206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).