N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide

C30H35N3O3S — CID 4950992

IUPACN-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C30H35N3O3S/c1-3-4-5-6-12-21-36-25-19-17-24(18-20-25)28(34)32-30(37)31-27-16-11-10-15-26(27)29(35)33(2)22-23-13-8-7-9-14-23/h7-11,13-20H,3-6,12,21-22H2,1-2H3,(H2,31,32,34,37)
InChIKeyLYNRYIIFRYKUON-UHFFFAOYSA-N
MW517.70 g/mol
LogP6.43
Rot. Bonds12

About N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide

N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide (PubChem CID 4950992) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
PubChem CID4950992
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC NameN-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C30H35N3O3S/c1-3-4-5-6-12-21-36-25-19-17-24(18-20-25)28(34)32-30(37)31-27-16-11-10-15-26(27)29(35)33(2)22-23-13-8-7-9-14-23/h7-11,13-20H,3-6,12,21-22H2,1-2H3,(H2,31,32,34,37)
InChIKeyLYNRYIIFRYKUON-UHFFFAOYSA-N
XLogP6.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
CID 4947209
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17343732
N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4937543
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350497
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The IUPAC name of N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide (CID 4950992) is N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The InChIKey is LYNRYIIFRYKUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-3-4-5-6-12-21-36-25-19-17-24(18-20-25)28(34)32-30(37)31-27-16-11-10-15-26(27)29(35)33(2)22-23-13-8-7-9-14-23/h7-11,13-20H,3-6,12,21-22H2,1-2H3,(H2,31,32,34,37).
What are the key properties of N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide?
N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide has a molecular weight of 517.70 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide is sourced from PubChem (CID 4950992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).