1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea

C17H14ClN3O2S — CID 8746989

IUPAC1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)Nc2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C17H14ClN3O2S/c1-10-13-4-2-3-5-14(13)23-15(10)16(22)20-21-17(24)19-12-8-6-11(18)7-9-12/h2-9H,1H3,(H,20,22)(H2,19,21,24)
InChIKeyPTDILSVZUPQMPE-UHFFFAOYSA-N
MW359.84 g/mol
LogP4.03
Rot. Bonds2

About 1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea

1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea (PubChem CID 8746989) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
PubChem CID8746989
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)Nc2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C17H14ClN3O2S/c1-10-13-4-2-3-5-14(13)23-15(10)16(22)20-21-17(24)19-12-8-6-11(18)7-9-12/h2-9H,1H3,(H,20,22)(H2,19,21,24)
InChIKeyPTDILSVZUPQMPE-UHFFFAOYSA-N
XLogP4.03
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 54.03
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-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 9237042
3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 880265
N-[(4-acetylphenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1339791
N'-(4-chloro-2-fluorobenzoyl)-3-methyl-1-benzofuran-2-carbohydrazide
CID 27163697
N'-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 27685228
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2172889
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1340149
5-(4-chlorophenyl)-N'-(3-methyl-1-benzofuran-2-carbonyl)-1,2-oxazole-3-carbohydrazide
CID 24665378
3-methyl-N-(2,4,6-trichlorophenyl)-1-benzofuran-2-carboxamide
CID 108793598
3-methyl-N'-(4-methylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 27608073
1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 9088908

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea (CID 8746989) is 1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea is Cc1c(C(=O)NNC(=S)Nc2ccc(Cl)cc2)oc2ccccc12.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The InChIKey is PTDILSVZUPQMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c1-10-13-4-2-3-5-14(13)23-15(10)16(22)20-21-17(24)19-12-8-6-11(18)7-9-12/h2-9H,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea has a molecular weight of 359.84 g/mol, XLogP of 4.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea is sourced from PubChem (CID 8746989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).