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

C27H29N3O3S — CID 43877386

IUPACN-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C27H29N3O3S/c1-4-19(2)33-24-15-9-12-21(17-24)25(31)29-27(34)28-23-14-8-13-22(16-23)26(32)30(3)18-20-10-6-5-7-11-20/h5-17,19H,4,18H2,1-3H3,(H2,28,29,31,34)
InChIKeyKVCNWVVPUMPSBT-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.26
Rot. Bonds8

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

N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide (PubChem CID 43877386) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
PubChem CID43877386
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C27H29N3O3S/c1-4-19(2)33-24-15-9-12-21(17-24)25(31)29-27(34)28-23-14-8-13-22(16-23)26(32)30(3)18-20-10-6-5-7-11-20/h5-17,19H,4,18H2,1-3H3,(H2,28,29,31,34)
InChIKeyKVCNWVVPUMPSBT-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-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 17150096
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 43877310
N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 26163237
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 43912172
3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide
CID 17149973
N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide
CID 17150022
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The IUPAC name of N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide (CID 43877386) is N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1.
What is the InChIKey of N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The InChIKey is KVCNWVVPUMPSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-4-19(2)33-24-15-9-12-21(17-24)25(31)29-27(34)28-23-14-8-13-22(16-23)26(32)30(3)18-20-10-6-5-7-11-20/h5-17,19H,4,18H2,1-3H3,(H2,28,29,31,34).
What are the key properties of N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide?
N-benzyl-3-[(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-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide is sourced from PubChem (CID 43877386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).