3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea

C19H19BrN2OS — CID 9241500

IUPAC3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
SMILESCCc1oc2ccccc2c1CN(C)C(=S)Nc1cccc(Br)c1
InChIInChI=1S/C19H19BrN2OS/c1-3-17-16(15-9-4-5-10-18(15)23-17)12-22(2)19(24)21-14-8-6-7-13(20)11-14/h4-11H,3,12H2,1-2H3,(H,21,24)
InChIKeyIJHMRRXEEACILA-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.59
Rot. Bonds4

About 3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea

3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea (PubChem CID 9241500) has the molecular formula C19H19BrN2OS and a molecular weight of 403.35 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
PubChem CID9241500
Molecular FormulaC19H19BrN2OS
Molecular Weight403.35 g/mol
Exact Mass402.04
IUPAC Name3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
SMILESCCc1oc2ccccc2c1CN(C)C(=S)Nc1cccc(Br)c1
InChIInChI=1S/C19H19BrN2OS/c1-3-17-16(15-9-4-5-10-18(15)23-17)12-22(2)19(24)21-14-8-6-7-13(20)11-14/h4-11H,3,12H2,1-2H3,(H,21,24)
InChIKeyIJHMRRXEEACILA-UHFFFAOYSA-N
XLogP5.59
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.59
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-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 8563809
3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea
CID 9235525
3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 8563878
3-(cyclopropylcarbamoylamino)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylbenzamide
CID 55882454
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8563848
3-(3,4-dimethoxyphenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea
CID 86986903
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[3-(2-oxopiperidin-1-yl)phenyl]urea
CID 112825840
3-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-5-methylaniline
CID 107582283
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
CID 78893656
3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylurea
CID 78874537
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-3-phenylpropanamide
CID 55428710
2-(cyclopropylmethylamino)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylacetamide;hydrochloride
CID 119694665

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea (CID 9241500) is 3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea is CCc1oc2ccccc2c1CN(C)C(=S)Nc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
The InChIKey is IJHMRRXEEACILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2OS/c1-3-17-16(15-9-4-5-10-18(15)23-17)12-22(2)19(24)21-14-8-6-7-13(20)11-14/h4-11H,3,12H2,1-2H3,(H,21,24).
What are the key properties of 3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea has a molecular weight of 403.35 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 9241500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).