N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide

C27H29N3O3S — CID 17150096

IUPACN-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C27H29N3O3S/c1-4-19(2)33-22-14-10-13-21(17-22)25(31)29-27(34)28-24-16-9-8-15-23(24)26(32)30(3)18-20-11-6-5-7-12-20/h5-17,19H,4,18H2,1-3H3,(H2,28,29,31,34)
InChIKeyPUUJRRHSDCSEDN-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.26
Rot. Bonds8

About N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide

N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide (PubChem CID 17150096) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
PubChem CID17150096
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C27H29N3O3S/c1-4-19(2)33-22-14-10-13-21(17-22)25(31)29-27(34)28-24-16-9-8-15-23(24)26(32)30(3)18-20-11-6-5-7-12-20/h5-17,19H,4,18H2,1-3H3,(H2,28,29,31,34)
InChIKeyPUUJRRHSDCSEDN-UHFFFAOYSA-N
XLogP5.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.26
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-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 43877386
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide
CID 17150022
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide
CID 17149973
N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4937543
3-butan-2-yloxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 17150207
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5172284
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087
N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4950992
N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
CID 4937547

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The IUPAC name of N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide (CID 17150096) is N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The InChIKey is PUUJRRHSDCSEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-4-19(2)33-22-14-10-13-21(17-22)25(31)29-27(34)28-24-16-9-8-15-23(24)26(32)30(3)18-20-11-6-5-7-12-20/h5-17,19H,4,18H2,1-3H3,(H2,28,29,31,34).
What are the key properties of N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide?
N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide has a molecular weight of 475.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide is sourced from PubChem (CID 17150096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).