3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid

C15H22N4O2S2 — CID 91687122

IUPAC3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid
SMILESCC(C)NC(=S)Nc1cc(NC(=S)NC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C15H22N4O2S2/c1-8(2)16-14(22)18-11-5-10(13(20)21)6-12(7-11)19-15(23)17-9(3)4/h5-9H,1-4H3,(H,20,21)(H2,16,18,22)(H2,17,19,23)
InChIKeyVLUWZMGSMXDHPL-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.77
Rot. Bonds5

About 3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid

3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid (PubChem CID 91687122) has the molecular formula C15H22N4O2S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid
PubChem CID91687122
Molecular FormulaC15H22N4O2S2
Molecular Weight354.50 g/mol
Exact Mass354.12
IUPAC Name3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid
SMILESCC(C)NC(=S)Nc1cc(NC(=S)NC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C15H22N4O2S2/c1-8(2)16-14(22)18-11-5-10(13(20)21)6-12(7-11)19-15(23)17-9(3)4/h5-9H,1-4H3,(H,20,21)(H2,16,18,22)(H2,17,19,23)
InChIKeyVLUWZMGSMXDHPL-UHFFFAOYSA-N
XLogP2.77
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(ethylcarbamothioylamino)benzoic acid
CID 91687121
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid
CID 91687117
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022
1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea
CID 8626475
5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
3-(methylamino)-5-(propan-2-ylamino)benzoic acid
CID 129261786
5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid
CID 91687112
propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate
CID 8654493
3,5-bis(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 58903239
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
N,N-diethyl-4-(propan-2-ylcarbamothioylamino)benzamide
CID 8684090

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid?
The IUPAC name of 3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid (CID 91687122) is 3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid is CC(C)NC(=S)Nc1cc(NC(=S)NC(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid?
The InChIKey is VLUWZMGSMXDHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S2/c1-8(2)16-14(22)18-11-5-10(13(20)21)6-12(7-11)19-15(23)17-9(3)4/h5-9H,1-4H3,(H,20,21)(H2,16,18,22)(H2,17,19,23).
What are the key properties of 3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid?
3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid has a molecular weight of 354.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 91687122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).