2-(prop-2-enylcarbamothioylamino)benzoic acid

C11H12N2O2S — CID 71353597

IUPAC2-(prop-2-enylcarbamothioylamino)benzoic acid
SMILESC=CCNC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C11H12N2O2S/c1-2-7-12-11(16)13-9-6-4-3-5-8(9)10(14)15/h2-6H,1,7H2,(H,14,15)(H2,12,13,16)
InChIKeyIIKDPLUKDPUGQB-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.86
Rot. Bonds4

About 2-(prop-2-enylcarbamothioylamino)benzoic acid

2-(prop-2-enylcarbamothioylamino)benzoic acid (PubChem CID 71353597) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-(prop-2-enylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name2-(prop-2-enylcarbamothioylamino)benzoic acid
PubChem CID71353597
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-(prop-2-enylcarbamothioylamino)benzoic acid
SMILESC=CCNC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C11H12N2O2S/c1-2-7-12-11(16)13-9-6-4-3-5-8(9)10(14)15/h2-6H,1,7H2,(H,14,15)(H2,12,13,16)
InChIKeyIIKDPLUKDPUGQB-UHFFFAOYSA-N
XLogP1.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932772
2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932681
2-[(2-phenylacetyl)amino]-N-prop-2-enylbenzamide
CID 3915249
2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4932651
1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 8627871
2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
CID 110193653
4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid
CID 91687024
2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
CID 61193629
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567
2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966
N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide
CID 8660268

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylcarbamothioylamino)benzoic acid?
The IUPAC name of 2-(prop-2-enylcarbamothioylamino)benzoic acid (CID 71353597) is 2-(prop-2-enylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 2-(prop-2-enylcarbamothioylamino)benzoic acid?
The canonical SMILES for 2-(prop-2-enylcarbamothioylamino)benzoic acid is C=CCNC(=S)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(prop-2-enylcarbamothioylamino)benzoic acid?
The InChIKey is IIKDPLUKDPUGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-7-12-11(16)13-9-6-4-3-5-8(9)10(14)15/h2-6H,1,7H2,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(prop-2-enylcarbamothioylamino)benzoic acid?
2-(prop-2-enylcarbamothioylamino)benzoic acid has a molecular weight of 236.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 71353597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).