2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate

C19H19N2O4S- — CID 7278917

IUPAC2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
SMILESCC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C19H20N2O4S/c1-3-12(2)25-14-10-8-13(9-11-14)17(22)21-19(26)20-16-7-5-4-6-15(16)18(23)24/h4-12H,3H2,1-2H3,(H,23,24)(H2,20,21,22,26)/p-1/t12-/m0/s1
InChIKeyMEKJCJOZRBFCMJ-LBPRGKRZSA-M
MW371.44 g/mol
LogP2.35
Rot. Bonds6

About 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate

2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate (PubChem CID 7278917) has the molecular formula C19H19N2O4S- and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Name2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
PubChem CID7278917
Molecular FormulaC19H19N2O4S-
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
SMILESCC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C19H20N2O4S/c1-3-12(2)25-14-10-8-13(9-11-14)17(22)21-19(26)20-16-7-5-4-6-15(16)18(23)24/h4-12H,3H2,1-2H3,(H,23,24)(H2,20,21,22,26)/p-1/t12-/m0/s1
InChIKeyMEKJCJOZRBFCMJ-LBPRGKRZSA-M
XLogP2.35
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148503
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17141656
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
CID 17141680
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251830
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate?
The IUPAC name of 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate (CID 7278917) is 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate?
The canonical SMILES for 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate is CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])cc1.
What is the InChIKey of 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate?
The InChIKey is MEKJCJOZRBFCMJ-LBPRGKRZSA-M. The full InChI is InChI=1S/C19H20N2O4S/c1-3-12(2)25-14-10-8-13(9-11-14)17(22)21-19(26)20-16-7-5-4-6-15(16)18(23)24/h4-12H,3H2,1-2H3,(H,23,24)(H2,20,21,22,26)/p-1/t12-/m0/s1.
What are the key properties of 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate?
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate has a molecular weight of 371.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 7278917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).