N-tert-butyl-4-nitrobenzenecarbothioamide

C11H14N2O2S — CID 19003244

IUPACN-tert-butyl-4-nitrobenzenecarbothioamide
SMILESCC(C)(C)NC(=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O2S/c1-11(2,3)12-10(16)8-4-6-9(7-5-8)13(14)15/h4-7H,1-3H3,(H,12,16)
InChIKeyYVBWQWNFUFQNOS-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.66
Rot. Bonds2

About N-tert-butyl-4-nitrobenzenecarbothioamide

N-tert-butyl-4-nitrobenzenecarbothioamide (PubChem CID 19003244) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is N-tert-butyl-4-nitrobenzenecarbothioamide.

Molecular Properties

Compound NameN-tert-butyl-4-nitrobenzenecarbothioamide
PubChem CID19003244
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC NameN-tert-butyl-4-nitrobenzenecarbothioamide
SMILESCC(C)(C)NC(=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O2S/c1-11(2,3)12-10(16)8-4-6-9(7-5-8)13(14)15/h4-7H,1-3H3,(H,12,16)
InChIKeyYVBWQWNFUFQNOS-UHFFFAOYSA-N
XLogP2.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)ethylidenethiourea
CID 174528048
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
4-nitrobenzoic acid;trimethylsilane
CID 175438853
N-tert-butyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzamide
CID 31699865
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
N-(1-amino-2-methylpropan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119521328
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 9425614
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
N-(4-chloro-2-methyl-3-oxobutan-2-yl)-4-nitrobenzamide
CID 11822191

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-nitrobenzenecarbothioamide?
The IUPAC name of N-tert-butyl-4-nitrobenzenecarbothioamide (CID 19003244) is N-tert-butyl-4-nitrobenzenecarbothioamide.
What is the SMILES notation for N-tert-butyl-4-nitrobenzenecarbothioamide?
The canonical SMILES for N-tert-butyl-4-nitrobenzenecarbothioamide is CC(C)(C)NC(=S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-tert-butyl-4-nitrobenzenecarbothioamide?
The InChIKey is YVBWQWNFUFQNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-11(2,3)12-10(16)8-4-6-9(7-5-8)13(14)15/h4-7H,1-3H3,(H,12,16).
What are the key properties of N-tert-butyl-4-nitrobenzenecarbothioamide?
N-tert-butyl-4-nitrobenzenecarbothioamide has a molecular weight of 238.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-nitrobenzenecarbothioamide is sourced from PubChem (CID 19003244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).