3-carbamimidoylsulfanylpropanoic acid;thiourea

C5H12N4O2S2 — CID 175930492

IUPAC3-carbamimidoylsulfanylpropanoic acid;thiourea
SMILESNC(N)=S.[H]/N=C(\N)SCCC(=O)O
InChIInChI=1S/C4H8N2O2S.CH4N2S/c5-4(6)9-2-1-3(7)8;2-1(3)4/h1-2H2,(H3,5,6)(H,7,8);(H4,2,3,4)
InChIKeyQDXXITROJANMHM-UHFFFAOYSA-N
MW224.31 g/mol
LogP-0.72
Rot. Bonds3

About 3-carbamimidoylsulfanylpropanoic acid;thiourea

3-carbamimidoylsulfanylpropanoic acid;thiourea (PubChem CID 175930492) has the molecular formula C5H12N4O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-carbamimidoylsulfanylpropanoic acid;thiourea.

Molecular Properties

Compound Name3-carbamimidoylsulfanylpropanoic acid;thiourea
PubChem CID175930492
Molecular FormulaC5H12N4O2S2
Molecular Weight224.31 g/mol
Exact Mass224.04
IUPAC Name3-carbamimidoylsulfanylpropanoic acid;thiourea
SMILESNC(N)=S.[H]/N=C(\N)SCCC(=O)O
InChIInChI=1S/C4H8N2O2S.CH4N2S/c5-4(6)9-2-1-3(7)8;2-1(3)4/h1-2H2,(H3,5,6)(H,7,8);(H4,2,3,4)
InChIKeyQDXXITROJANMHM-UHFFFAOYSA-N
XLogP-0.72
TPSA139.21 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
CID 54607664
hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide
CID 117062342
(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide
CID 3056803
3-(aminocarbamothioylsulfanyl)propanoic acid
CID 12885383
acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate
CID 173442898
4,4,4-trifluorobutyl carbamimidothioate
CID 87719509
2-methylsulfonylethyl carbamimidothioate
CID 3799956
6-hydroxyhexyl carbamimidothioate
CID 15370310
propan-2-yl 4-carbamimidoylsulfanylbutanoate
CID 71563976
2-carbamimidoylsulfanylethyl N-methylcarbamate
CID 39388413

Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoylsulfanylpropanoic acid;thiourea?
The IUPAC name of 3-carbamimidoylsulfanylpropanoic acid;thiourea (CID 175930492) is 3-carbamimidoylsulfanylpropanoic acid;thiourea.
What is the SMILES notation for 3-carbamimidoylsulfanylpropanoic acid;thiourea?
The canonical SMILES for 3-carbamimidoylsulfanylpropanoic acid;thiourea is NC(N)=S.[H]/N=C(\N)SCCC(=O)O.
What is the InChIKey of 3-carbamimidoylsulfanylpropanoic acid;thiourea?
The InChIKey is QDXXITROJANMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S.CH4N2S/c5-4(6)9-2-1-3(7)8;2-1(3)4/h1-2H2,(H3,5,6)(H,7,8);(H4,2,3,4).
What are the key properties of 3-carbamimidoylsulfanylpropanoic acid;thiourea?
3-carbamimidoylsulfanylpropanoic acid;thiourea has a molecular weight of 224.31 g/mol, XLogP of -0.72, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoylsulfanylpropanoic acid;thiourea is sourced from PubChem (CID 175930492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).