(1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride

C4H12Cl2N4S — CID 131862948

IUPAC(1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)C(C)S/C(N)=N/[H]
InChIInChI=1S/C4H10N4S.2ClH/c1-2(3(5)6)9-4(7)8;;/h2H,1H3,(H3,5,6)(H3,7,8);2*1H
InChIKeyRDMPMJRWQRIRRM-UHFFFAOYSA-N
MW219.14 g/mol
LogP0.78
Rot. Bonds2

About (1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride

(1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride (PubChem CID 131862948) has the molecular formula C4H12Cl2N4S and a molecular weight of 219.14 g/mol. Its IUPAC name is (1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride.

Molecular Properties

Compound Name(1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride
PubChem CID131862948
Molecular FormulaC4H12Cl2N4S
Molecular Weight219.14 g/mol
Exact Mass218.02
IUPAC Name(1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)C(C)S/C(N)=N/[H]
InChIInChI=1S/C4H10N4S.2ClH/c1-2(3(5)6)9-4(7)8;;/h2H,1H3,(H3,5,6)(H3,7,8);2*1H
InChIKeyRDMPMJRWQRIRRM-UHFFFAOYSA-N
XLogP0.78
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyethyl carbamimidothioate
CID 19790650
2-(disulfanyl)propanimidamide
CID 175395946
2-methylpropanimidamide;hydrochloride
CID 2782053
(2R)-2-hydroxypropanimidamide;hydrochloride
CID 42614222
[1-(cyclopropylamino)-1-oxopropan-2-yl] carbamimidothioate
CID 65212338
2-(oxan-4-ylsulfanyl)propanimidamide
CID 62997159
2-(3-hydroxypropylsulfanyl)propanimidamide
CID 66115191
1-phenylethyl carbamimidothioate;hydrobromide
CID 17385237
[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate
CID 95914094
(1-amino-1-oxobutan-2-yl) carbamimidothioate
CID 65211982
4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide
CID 54611773
2-ethylpropanediimidamide;dihydrochloride
CID 87175836

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride?
The IUPAC name of (1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride (CID 131862948) is (1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride.
What is the SMILES notation for (1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride?
The canonical SMILES for (1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride is Cl.Cl.[H]/N=C(\N)C(C)S/C(N)=N/[H].
What is the InChIKey of (1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride?
The InChIKey is RDMPMJRWQRIRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N4S.2ClH/c1-2(3(5)6)9-4(7)8;;/h2H,1H3,(H3,5,6)(H3,7,8);2*1H.
What are the key properties of (1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride?
(1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride has a molecular weight of 219.14 g/mol, XLogP of 0.78, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride is sourced from PubChem (CID 131862948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).