N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C29H33N3O3S — CID 26162678

IUPACN-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCCCN(CCC)C(=O)c1cccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)c1
InChIInChI=1S/C29H33N3O3S/c1-3-18-32(19-4-2)28(34)23-13-10-14-24(21-23)30-29(36)31-27(33)25-15-8-9-16-26(25)35-20-17-22-11-6-5-7-12-22/h5-16,21H,3-4,17-20H2,1-2H3,(H2,30,31,33,36)
InChIKeyMINSWOVRPRZVLO-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.70
Rot. Bonds11

About N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 26162678) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID26162678
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC NameN-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCCCN(CCC)C(=O)c1cccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)c1
InChIInChI=1S/C29H33N3O3S/c1-3-18-32(19-4-2)28(34)23-13-10-14-24(21-23)30-29(36)31-27(33)25-15-8-9-16-26(25)35-20-17-22-11-6-5-7-12-22/h5-16,21H,3-4,17-20H2,1-2H3,(H2,30,31,33,36)
InChIKeyMINSWOVRPRZVLO-UHFFFAOYSA-N
XLogP5.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 26162627
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28639081
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628362
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 46762226
3-[[3-(2-phenylethoxy)benzoyl]amino]-N,N-dipropylbenzamide
CID 26162531
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205909
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
2-(2-ethoxyethoxy)-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222190

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 26162678) is N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is CCCN(CCC)C(=O)c1cccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)c1.
What is the InChIKey of N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is MINSWOVRPRZVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-3-18-32(19-4-2)28(34)23-13-10-14-24(21-23)30-29(36)31-27(33)25-15-8-9-16-26(25)35-20-17-22-11-6-5-7-12-22/h5-16,21H,3-4,17-20H2,1-2H3,(H2,30,31,33,36).
What are the key properties of N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 503.67 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 26162678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).