carbamodithioic acid;1,4-diazepane

C6H15N3S2 — CID 160784394

IUPACcarbamodithioic acid;1,4-diazepane
SMILESC1CNCCNC1.NC(=S)S
InChIInChI=1S/C5H12N2.CH3NS2/c1-2-6-4-5-7-3-1;2-1(3)4/h6-7H,1-5H2;(H3,2,3,4)
InChIKeySAZZRIKSNJAMQU-UHFFFAOYSA-N
MW193.34 g/mol
LogP-0.27
Rot. Bonds

About carbamodithioic acid;1,4-diazepane

carbamodithioic acid;1,4-diazepane (PubChem CID 160784394) has the molecular formula C6H15N3S2 and a molecular weight of 193.34 g/mol. Its IUPAC name is carbamodithioic acid;1,4-diazepane.

Molecular Properties

Compound Namecarbamodithioic acid;1,4-diazepane
PubChem CID160784394
Molecular FormulaC6H15N3S2
Molecular Weight193.34 g/mol
Exact Mass193.07
IUPAC Namecarbamodithioic acid;1,4-diazepane
SMILESC1CNCCNC1.NC(=S)S
InChIInChI=1S/C5H12N2.CH3NS2/c1-2-6-4-5-7-3-1;2-1(3)4/h6-7H,1-5H2;(H3,2,3,4)
InChIKeySAZZRIKSNJAMQU-UHFFFAOYSA-N
XLogP-0.27
TPSA50.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze carbamodithioic acid;1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbamodithioic acid;1,4-diazepane?
The IUPAC name of carbamodithioic acid;1,4-diazepane (CID 160784394) is carbamodithioic acid;1,4-diazepane.
What is the SMILES notation for carbamodithioic acid;1,4-diazepane?
The canonical SMILES for carbamodithioic acid;1,4-diazepane is C1CNCCNC1.NC(=S)S.
What is the InChIKey of carbamodithioic acid;1,4-diazepane?
The InChIKey is SAZZRIKSNJAMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2.CH3NS2/c1-2-6-4-5-7-3-1;2-1(3)4/h6-7H,1-5H2;(H3,2,3,4).
What are the key properties of carbamodithioic acid;1,4-diazepane?
carbamodithioic acid;1,4-diazepane has a molecular weight of 193.34 g/mol, XLogP of -0.27, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;1,4-diazepane is sourced from PubChem (CID 160784394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).