4-amino-1,3-diazinane-2-thione

C4H9N3S — CID 57185552

IUPAC4-amino-1,3-diazinane-2-thione
SMILESNC1CCNC(=S)N1
InChIInChI=1S/C4H9N3S/c5-3-1-2-6-4(8)7-3/h3H,1-2,5H2,(H2,6,7,8)
InChIKeyJVKCLIQNDCHMQZ-UHFFFAOYSA-N
MW131.20 g/mol
LogP-0.86
Rot. Bonds

About 4-amino-1,3-diazinane-2-thione

4-amino-1,3-diazinane-2-thione (PubChem CID 57185552) has the molecular formula C4H9N3S and a molecular weight of 131.20 g/mol. Its IUPAC name is 4-amino-1,3-diazinane-2-thione.

Molecular Properties

Compound Name4-amino-1,3-diazinane-2-thione
PubChem CID57185552
Molecular FormulaC4H9N3S
Molecular Weight131.20 g/mol
Exact Mass131.05
IUPAC Name4-amino-1,3-diazinane-2-thione
SMILESNC1CCNC(=S)N1
InChIInChI=1S/C4H9N3S/c5-3-1-2-6-4(8)7-3/h3H,1-2,5H2,(H2,6,7,8)
InChIKeyJVKCLIQNDCHMQZ-UHFFFAOYSA-N
XLogP-0.86
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 5-0.86
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

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CID 2723785
2(1H)-Pyrimidinethione, tetrahydro-1-methyl-
CID 3034347
1,3,5-Triazine-2(1H)-thione, 5-butyltetrahydro-
CID 3034134
1-Butyltetrahydro-2(1H)-pyrimidinethione
CID 3000716
1-Methyl-3-propyl-2-thiourea
CID 3690223
1,3-Diazacyclohexane
CID 1519487
5-[3-(Dimethylamino)propyl]-1,3,5-triazinane-2-thione
CID 741677
2-Thiono-4,6-dimethyltetrahydropyrimidin
CID 3627657
5,5-Dimethyl-1,4,5,6-tetrahydro-pyrimidine-2-thiol
CID 3866487
5-Propyl-1,3,5-triazinane-2-thione
CID 929834
Hexahydropyrimi-dine-4-thione
CID 3032421
2-Thiono-6-methyltetrahydropyrimidin
CID 14122811

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,3-diazinane-2-thione?
The IUPAC name of 4-amino-1,3-diazinane-2-thione (CID 57185552) is 4-amino-1,3-diazinane-2-thione.
What is the SMILES notation for 4-amino-1,3-diazinane-2-thione?
The canonical SMILES for 4-amino-1,3-diazinane-2-thione is NC1CCNC(=S)N1.
What is the InChIKey of 4-amino-1,3-diazinane-2-thione?
The InChIKey is JVKCLIQNDCHMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3S/c5-3-1-2-6-4(8)7-3/h3H,1-2,5H2,(H2,6,7,8).
What are the key properties of 4-amino-1,3-diazinane-2-thione?
4-amino-1,3-diazinane-2-thione has a molecular weight of 131.20 g/mol, XLogP of -0.86, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,3-diazinane-2-thione is sourced from PubChem (CID 57185552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).