N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide

C13H19N3OS — CID 169356943

IUPACN-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide
SMILESCc1c(NC(N)=S)cccc1C(=O)NC(C)(C)C
InChIInChI=1S/C13H19N3OS/c1-8-9(11(17)16-13(2,3)4)6-5-7-10(8)15-12(14)18/h5-7H,1-4H3,(H,16,17)(H3,14,15,18)
InChIKeyIGLMSNQBNFDXAA-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.18
Rot. Bonds2

About N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide

N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide (PubChem CID 169356943) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide.

Molecular Properties

Compound NameN-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide
PubChem CID169356943
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC NameN-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide
SMILESCc1c(NC(N)=S)cccc1C(=O)NC(C)(C)C
InChIInChI=1S/C13H19N3OS/c1-8-9(11(17)16-13(2,3)4)6-5-7-10(8)15-12(14)18/h5-7H,1-4H3,(H,16,17)(H3,14,15,18)
InChIKeyIGLMSNQBNFDXAA-UHFFFAOYSA-N
XLogP2.18
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide
CID 50950554
N-tert-butyl-3-(methanesulfonamido)-2-methylbenzamide
CID 41448856
N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-3-chloropyridine-4-carboxamide
CID 131914327
2-(acetylcarbamothioylamino)-N-tert-butylbenzamide
CID 4936592
3-[[2-(tert-butylamino)acetyl]amino]-2-methylbenzamide
CID 78987092
N-tert-butyl-3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbenzamide
CID 131899695
1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea
CID 58918478
1-N,2-N,3-N-tritert-butylbenzene-1,2,3-tricarboxamide
CID 141065547
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide
CID 55246391
N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide
CID 50963284
ethyl 2-[2-(tert-butylcarbamoyl)anilino]-2-oxoacetate
CID 2991099
2-[[(2S)-2-aminopropanoyl]amino]-N-tert-butylbenzamide
CID 119280561

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide?
The IUPAC name of N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide (CID 169356943) is N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide.
What is the SMILES notation for N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide?
The canonical SMILES for N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide is Cc1c(NC(N)=S)cccc1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide?
The InChIKey is IGLMSNQBNFDXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8-9(11(17)16-13(2,3)4)6-5-7-10(8)15-12(14)18/h5-7H,1-4H3,(H,16,17)(H3,14,15,18).
What are the key properties of N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide?
N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide has a molecular weight of 265.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide is sourced from PubChem (CID 169356943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).