1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea

C19H19N3O2S — CID 8001022

IUPAC1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)c2oc3ccccc3c2C)c1
InChIInChI=1S/C19H19N3O2S/c1-11-8-12(2)10-14(9-11)20-19(25)22-21-18(23)17-13(3)15-6-4-5-7-16(15)24-17/h4-10H,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyAUHCOSSETZAKJU-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.99
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea

1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea (PubChem CID 8001022) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
PubChem CID8001022
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)c2oc3ccccc3c2C)c1
InChIInChI=1S/C19H19N3O2S/c1-11-8-12(2)10-14(9-11)20-19(25)22-21-18(23)17-13(3)15-6-4-5-7-16(15)24-17/h4-10H,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyAUHCOSSETZAKJU-UHFFFAOYSA-N
XLogP3.99
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.99
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-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 9237042
1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 8746989
3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 880265
3-methyl-N'-(4-methylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 27608073
N-[(4-acetylphenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1339791
5-bromo-N'-(3-methyl-1-benzofuran-2-carbonyl)pyridine-3-carbohydrazide
CID 17418605
4,6-dimethyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-1H-indole-2-carbohydrazide
CID 46663425
3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide
CID 741784
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
N'-(3-iodobenzoyl)-3-methyl-1-benzofuran-2-carbohydrazide
CID 27685439
1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 2422712
1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8001040

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea (CID 8001022) is 1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea is Cc1cc(C)cc(NC(=S)NNC(=O)c2oc3ccccc3c2C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
The InChIKey is AUHCOSSETZAKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-11-8-12(2)10-14(9-11)20-19(25)22-21-18(23)17-13(3)15-6-4-5-7-16(15)24-17/h4-10H,1-3H3,(H,21,23)(H2,20,22,25).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea?
1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea has a molecular weight of 353.45 g/mol, XLogP of 3.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea is sourced from PubChem (CID 8001022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).