1,3-diiminothiourea

CH2N4S — CID 23135884

IUPAC1,3-diiminothiourea
SMILES[H]/N=N/C(=S)/N=N/[H]
InChIInChI=1S/CH2N4S/c2-4-1(6)5-3/h2-3H/b4-2+,5-3+
InChIKeySAEVNBSIFBBPBI-ZUVMSYQZSA-N
MW102.12 g/mol
LogP1.33
Rot. Bonds

About 1,3-diiminothiourea

1,3-diiminothiourea (PubChem CID 23135884) has the molecular formula CH2N4S and a molecular weight of 102.12 g/mol. Its IUPAC name is 1,3-diiminothiourea.

Molecular Properties

Compound Name1,3-diiminothiourea
PubChem CID23135884
Molecular FormulaCH2N4S
Molecular Weight102.12 g/mol
Exact Mass102.00
IUPAC Name1,3-diiminothiourea
SMILES[H]/N=N/C(=S)/N=N/[H]
InChIInChI=1S/CH2N4S/c2-4-1(6)5-3/h2-3H/b4-2+,5-3+
InChIKeySAEVNBSIFBBPBI-ZUVMSYQZSA-N
XLogP1.33
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.12
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diiminothiourea?
The IUPAC name of 1,3-diiminothiourea (CID 23135884) is 1,3-diiminothiourea.
What is the SMILES notation for 1,3-diiminothiourea?
The canonical SMILES for 1,3-diiminothiourea is [H]/N=N/C(=S)/N=N/[H].
What is the InChIKey of 1,3-diiminothiourea?
The InChIKey is SAEVNBSIFBBPBI-ZUVMSYQZSA-N. The full InChI is InChI=1S/CH2N4S/c2-4-1(6)5-3/h2-3H/b4-2+,5-3+.
What are the key properties of 1,3-diiminothiourea?
1,3-diiminothiourea has a molecular weight of 102.12 g/mol, XLogP of 1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diiminothiourea is sourced from PubChem (CID 23135884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).