N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

C19H20IN3O3S — CID 17086926

IUPACN-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCO)cc1I
InChIInChI=1S/C19H20IN3O3S/c1-12-7-8-13(11-15(12)20)17(25)23-19(27)22-16-6-3-2-5-14(16)18(26)21-9-4-10-24/h2-3,5-8,11,24H,4,9-10H2,1H3,(H,21,26)(H2,22,23,25,27)
InChIKeyWLVFIEHLAOPORW-UHFFFAOYSA-N
MW497.36 g/mol
LogP2.84
Rot. Bonds6

About N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 17086926) has the molecular formula C19H20IN3O3S and a molecular weight of 497.36 g/mol. Its IUPAC name is N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID17086926
Molecular FormulaC19H20IN3O3S
Molecular Weight497.36 g/mol
Exact Mass497.03
IUPAC NameN-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCO)cc1I
InChIInChI=1S/C19H20IN3O3S/c1-12-7-8-13(11-15(12)20)17(25)23-19(27)22-16-6-3-2-5-14(16)18(26)21-9-4-10-24/h2-3,5-8,11,24H,4,9-10H2,1H3,(H,21,26)(H2,22,23,25,27)
InChIKeyWLVFIEHLAOPORW-UHFFFAOYSA-N
XLogP2.84
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4949588
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4938606
N-[2-(butylcarbamoyl)phenyl]-3-iodo-4-methylbenzamide
CID 17149351
3-iodo-4-methyl-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 4945980
3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17086990
N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4941693
N-(2-hydroxyethyl)-2-[(4-methoxybenzoyl)carbamothioylamino]benzamide
CID 17351262
2-[(4-chlorobenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351252
N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 17149440
methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178653
N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17086908
3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098260

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (CID 17086926) is N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCO)cc1I.
What is the InChIKey of N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is WLVFIEHLAOPORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3O3S/c1-12-7-8-13(11-15(12)20)17(25)23-19(27)22-16-6-3-2-5-14(16)18(26)21-9-4-10-24/h2-3,5-8,11,24H,4,9-10H2,1H3,(H,21,26)(H2,22,23,25,27).
What are the key properties of N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 497.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 17086926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).