2-(phenylcarbamothioylamino)acetic acid

C9H10N2O2S — CID 3000722

IUPAC2-(phenylcarbamothioylamino)acetic acid
SMILESO=C(O)CNC(=S)Nc1ccccc1
InChIInChI=1S/C9H10N2O2S/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H2,10,11,14)
InChIKeyUWTLARNSDZXILM-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.06
Rot. Bonds3

About 2-(phenylcarbamothioylamino)acetic acid

2-(phenylcarbamothioylamino)acetic acid (PubChem CID 3000722) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 2-(phenylcarbamothioylamino)acetic acid.

Molecular Properties

Compound Name2-(phenylcarbamothioylamino)acetic acid
PubChem CID3000722
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name2-(phenylcarbamothioylamino)acetic acid
SMILESO=C(O)CNC(=S)Nc1ccccc1
InChIInChI=1S/C9H10N2O2S/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H2,10,11,14)
InChIKeyUWTLARNSDZXILM-UHFFFAOYSA-N
XLogP1.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.06
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

2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
CID 87893882
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid
CID 172846453
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
2-phenyl-N-[3-(phenylcarbamothioylamino)phenyl]acetamide
CID 17235513
2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
CID 139082096
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 122215413
1-[(4-bromophenyl)methyl]-3-phenylthiourea
CID 19057847
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamothioylamino)acetic acid?
The IUPAC name of 2-(phenylcarbamothioylamino)acetic acid (CID 3000722) is 2-(phenylcarbamothioylamino)acetic acid.
What is the SMILES notation for 2-(phenylcarbamothioylamino)acetic acid?
The canonical SMILES for 2-(phenylcarbamothioylamino)acetic acid is O=C(O)CNC(=S)Nc1ccccc1.
What is the InChIKey of 2-(phenylcarbamothioylamino)acetic acid?
The InChIKey is UWTLARNSDZXILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H2,10,11,14).
What are the key properties of 2-(phenylcarbamothioylamino)acetic acid?
2-(phenylcarbamothioylamino)acetic acid has a molecular weight of 210.26 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamothioylamino)acetic acid is sourced from PubChem (CID 3000722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).