(propan-2-ylideneamino) propanimidothioate

C6H12N2S — CID 90788598

IUPAC(propan-2-ylideneamino) propanimidothioate
SMILES[H]/N=C(\CC)SN=C(C)C
InChIInChI=1S/C6H12N2S/c1-4-6(7)9-8-5(2)3/h7H,4H2,1-3H3/b7-6+
InChIKeyTZKNAAXANXGKNS-VOTSOKGWSA-N
MW144.24 g/mol
LogP2.50
Rot. Bonds2

About (propan-2-ylideneamino) propanimidothioate

(propan-2-ylideneamino) propanimidothioate (PubChem CID 90788598) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is (propan-2-ylideneamino) propanimidothioate.

Molecular Properties

Compound Name(propan-2-ylideneamino) propanimidothioate
PubChem CID90788598
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name(propan-2-ylideneamino) propanimidothioate
SMILES[H]/N=C(\CC)SN=C(C)C
InChIInChI=1S/C6H12N2S/c1-4-6(7)9-8-5(2)3/h7H,4H2,1-3H3/b7-6+
InChIKeyTZKNAAXANXGKNS-VOTSOKGWSA-N
XLogP2.50
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Propanimidoylsulfanyl propanimidothioate
CID 87580504
Methylamino propanimidothioate
CID 88371440
3-N-methylsulfanylbutane-2,3-diimine
CID 129072956
(NZ)-N-(3-iminobutan-2-ylidene)thiohydroxylamine
CID 138721928
3-N-methylsulfanylbutane-2,3-diimine
CID 154038933
(Propan-2-ylideneamino) ethanimidothioate
CID 154517434
N-(3-iminobutan-2-ylidene)thiohydroxylamine
CID 154537272
3-Sulfanyliminobutan-2-ylideneazanium
CID 163506548
ethane;(NZ)-N-(3-iminobutan-2-ylidene)thiohydroxylamine
CID 176658688

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) propanimidothioate?
The IUPAC name of (propan-2-ylideneamino) propanimidothioate (CID 90788598) is (propan-2-ylideneamino) propanimidothioate.
What is the SMILES notation for (propan-2-ylideneamino) propanimidothioate?
The canonical SMILES for (propan-2-ylideneamino) propanimidothioate is [H]/N=C(\CC)SN=C(C)C.
What is the InChIKey of (propan-2-ylideneamino) propanimidothioate?
The InChIKey is TZKNAAXANXGKNS-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H12N2S/c1-4-6(7)9-8-5(2)3/h7H,4H2,1-3H3/b7-6+.
What are the key properties of (propan-2-ylideneamino) propanimidothioate?
(propan-2-ylideneamino) propanimidothioate has a molecular weight of 144.24 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) propanimidothioate is sourced from PubChem (CID 90788598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).