N-tert-butyl-4-carbamothioylbenzamide

C12H16N2OS — CID 24710015

IUPACN-tert-butyl-4-carbamothioylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N2OS/c1-12(2,3)14-11(15)9-6-4-8(5-7-9)10(13)16/h4-7H,1-3H3,(H2,13,16)(H,14,15)
InChIKeyDQGFJVFOJXDHOA-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.85
Rot. Bonds2

About N-tert-butyl-4-carbamothioylbenzamide

N-tert-butyl-4-carbamothioylbenzamide (PubChem CID 24710015) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-tert-butyl-4-carbamothioylbenzamide.

Molecular Properties

Compound NameN-tert-butyl-4-carbamothioylbenzamide
PubChem CID24710015
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-tert-butyl-4-carbamothioylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N2OS/c1-12(2,3)14-11(15)9-6-4-8(5-7-9)10(13)16/h4-7H,1-3H3,(H2,13,16)(H,14,15)
InChIKeyDQGFJVFOJXDHOA-UHFFFAOYSA-N
XLogP1.85
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-tert-butyl-4-carbamothioylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-3-carbamothioylbenzamide
CID 24700887
4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide
CID 82178859
N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide
CID 115356330
N-tert-butyl-4-(125I)iodo(125I)benzamide
CID 177457231
4-[4-(tert-butylcarbamoyl)benzoyl]benzoic acid
CID 10892724
4-(dimethylaminocarbamoyl)benzenecarbothioamide
CID 83016264
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-hydroxybenzamide
CID 61126113
3-N,6-N-ditert-butylpyridazine-3,6-dicarboxamide
CID 139234600
4-[(2-bromo-2-methylpropanoyl)amino]-N-tert-butylbenzamide
CID 114327520
N-tert-butyl-4-pyrrol-1-ylbenzamide
CID 51261804
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
3-amino-N-tert-butyl-4-methylbenzamide
CID 12607979

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-carbamothioylbenzamide?
The IUPAC name of N-tert-butyl-4-carbamothioylbenzamide (CID 24710015) is N-tert-butyl-4-carbamothioylbenzamide.
What is the SMILES notation for N-tert-butyl-4-carbamothioylbenzamide?
The canonical SMILES for N-tert-butyl-4-carbamothioylbenzamide is CC(C)(C)NC(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of N-tert-butyl-4-carbamothioylbenzamide?
The InChIKey is DQGFJVFOJXDHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-12(2,3)14-11(15)9-6-4-8(5-7-9)10(13)16/h4-7H,1-3H3,(H2,13,16)(H,14,15).
What are the key properties of N-tert-butyl-4-carbamothioylbenzamide?
N-tert-butyl-4-carbamothioylbenzamide has a molecular weight of 236.34 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-carbamothioylbenzamide is sourced from PubChem (CID 24710015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).