1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea

C17H14BrN3O2S — CID 9237042

IUPAC1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)Nc2cccc(Br)c2)oc2ccccc12
InChIInChI=1S/C17H14BrN3O2S/c1-10-13-7-2-3-8-14(13)23-15(10)16(22)20-21-17(24)19-12-6-4-5-11(18)9-12/h2-9H,1H3,(H,20,22)(H2,19,21,24)
InChIKeyZTQXHLVUKXYCKA-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.14
Rot. Bonds2

About 1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea

1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea (PubChem CID 9237042) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
PubChem CID9237042
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)Nc2cccc(Br)c2)oc2ccccc12
InChIInChI=1S/C17H14BrN3O2S/c1-10-13-7-2-3-8-14(13)23-15(10)16(22)20-21-17(24)19-12-6-4-5-11(18)9-12/h2-9H,1H3,(H,20,22)(H2,19,21,24)
InChIKeyZTQXHLVUKXYCKA-UHFFFAOYSA-N
XLogP4.14
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 8001022
1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 8746989
5-bromo-N'-(3-methyl-1-benzofuran-2-carbonyl)pyridine-3-carbohydrazide
CID 17418605
3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 880265
1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea
CID 26956955
3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide
CID 741784
N'-(3-iodobenzoyl)-3-methyl-1-benzofuran-2-carbohydrazide
CID 27685439
3-methyl-N'-(4-methylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 27608073
N-[(4-acetylphenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1339791
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
3-methyl-N-pyridin-4-yl-1-benzofuran-2-carboxamide
CID 648777
N'-(4-chloro-2-fluorobenzoyl)-3-methyl-1-benzofuran-2-carbohydrazide
CID 27163697

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea (CID 9237042) is 1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea is Cc1c(C(=O)NNC(=S)Nc2cccc(Br)c2)oc2ccccc12.
What is the InChIKey of 1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The InChIKey is ZTQXHLVUKXYCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-10-13-7-2-3-8-14(13)23-15(10)16(22)20-21-17(24)19-12-6-4-5-11(18)9-12/h2-9H,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea has a molecular weight of 404.29 g/mol, XLogP of 4.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea is sourced from PubChem (CID 9237042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).