[3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid

C7H10N2O6P2S — CID 87591254

IUPAC[3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid
SMILESNC(=S)Nc1cc(P(=O)(O)O)cc(P(=O)(O)O)c1
InChIInChI=1S/C7H10N2O6P2S/c8-7(18)9-4-1-5(16(10,11)12)3-6(2-4)17(13,14)15/h1-3H,(H3,8,9,18)(H2,10,11,12)(H2,13,14,15)
InChIKeyNICNOGSISKMSHH-UHFFFAOYSA-N
MW312.18 g/mol
LogP-1.05
Rot. Bonds3

About [3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid

[3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid (PubChem CID 87591254) has the molecular formula C7H10N2O6P2S and a molecular weight of 312.18 g/mol. Its IUPAC name is [3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid.

Molecular Properties

Compound Name[3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid
PubChem CID87591254
Molecular FormulaC7H10N2O6P2S
Molecular Weight312.18 g/mol
Exact Mass311.97
IUPAC Name[3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid
SMILESNC(=S)Nc1cc(P(=O)(O)O)cc(P(=O)(O)O)c1
InChIInChI=1S/C7H10N2O6P2S/c8-7(18)9-4-1-5(16(10,11)12)3-6(2-4)17(13,14)15/h1-3H,(H3,8,9,18)(H2,10,11,12)(H2,13,14,15)
InChIKeyNICNOGSISKMSHH-UHFFFAOYSA-N
XLogP-1.05
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.18
LogP ≤ 5-1.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-5-phosphonophenyl)phosphonic acid
CID 141049038
(4-bromo-3,5-dimethylphenyl)thiourea
CID 50880536
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
(3,5-difluoro-4-nitrophenyl)thiourea
CID 169357961
(3-bromo-5-chlorophenyl)thiourea
CID 131211224
(8-bromoquinoxalin-6-yl)thiourea
CID 101483267
(4-acetyl-3-bromophenyl)thiourea
CID 169358240
sodium;hydride;phenylthiourea
CID 174376840
[4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid
CID 22955637
(7-fluoro-1H-indol-5-yl)thiourea
CID 169358416
(3-chloroisoquinolin-6-yl)thiourea
CID 169359252
(3-methoxy-5-methylsulfonylphenyl)thiourea
CID 169356480

Frequently Asked Questions

What is the IUPAC name of [3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid?
The IUPAC name of [3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid (CID 87591254) is [3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid.
What is the SMILES notation for [3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid?
The canonical SMILES for [3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid is NC(=S)Nc1cc(P(=O)(O)O)cc(P(=O)(O)O)c1.
What is the InChIKey of [3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid?
The InChIKey is NICNOGSISKMSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O6P2S/c8-7(18)9-4-1-5(16(10,11)12)3-6(2-4)17(13,14)15/h1-3H,(H3,8,9,18)(H2,10,11,12)(H2,13,14,15).
What are the key properties of [3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid?
[3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid has a molecular weight of 312.18 g/mol, XLogP of -1.05, 3 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(carbamothioylamino)-5-phosphonophenyl]phosphonic acid is sourced from PubChem (CID 87591254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).