N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide

C23H29N3O3S — CID 17151378

IUPACN-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C23H29N3O3S/c1-5-16(4)24-22(28)19-8-6-7-9-20(19)25-23(30)26-21(27)17-10-12-18(13-11-17)29-14-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,24,28)(H2,25,26,27,30)
InChIKeyPNZQSMBKCRERLM-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.38
Rot. Bonds8

About N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide

N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17151378) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17151378
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C23H29N3O3S/c1-5-16(4)24-22(28)19-8-6-7-9-20(19)25-23(30)26-21(27)17-10-12-18(13-11-17)29-14-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,24,28)(H2,25,26,27,30)
InChIKeyPNZQSMBKCRERLM-UHFFFAOYSA-N
XLogP4.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937584
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937586
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
N-butan-2-yl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17151357
N-[(2S)-butan-2-yl]-4-(2-methylpropoxy)benzamide
CID 41370977
N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17354136
N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4949252
N-[(2S)-butan-2-yl]-2-[(4-prop-2-enoxybenzoyl)amino]benzamide
CID 9172934

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (CID 17151378) is N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is CCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is PNZQSMBKCRERLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-5-16(4)24-22(28)19-8-6-7-9-20(19)25-23(30)26-21(27)17-10-12-18(13-11-17)29-14-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,24,28)(H2,25,26,27,30).
What are the key properties of N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 427.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17151378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).