cyanamide;pentane-3-thiol

C7H16N4S — CID 87193608

IUPACcyanamide;pentane-3-thiol
SMILESCCC(S)CC.N#CN.N#CN
InChIInChI=1S/C5H12S.2CH2N2/c1-3-5(6)4-2;2*2-1-3/h5-6H,3-4H2,1-2H3;2*2H2
InChIKeyWJWNZYPZHQYGLZ-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.96
Rot. Bonds2

About cyanamide;pentane-3-thiol

cyanamide;pentane-3-thiol (PubChem CID 87193608) has the molecular formula C7H16N4S and a molecular weight of 188.30 g/mol. Its IUPAC name is cyanamide;pentane-3-thiol.

Molecular Properties

Compound Namecyanamide;pentane-3-thiol
PubChem CID87193608
Molecular FormulaC7H16N4S
Molecular Weight188.30 g/mol
Exact Mass188.11
IUPAC Namecyanamide;pentane-3-thiol
SMILESCCC(S)CC.N#CN.N#CN
InChIInChI=1S/C5H12S.2CH2N2/c1-3-5(6)4-2;2*2-1-3/h5-6H,3-4H2,1-2H3;2*2H2
InChIKeyWJWNZYPZHQYGLZ-UHFFFAOYSA-N
XLogP0.96
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanamide;pentane-3-thiol?
The IUPAC name of cyanamide;pentane-3-thiol (CID 87193608) is cyanamide;pentane-3-thiol.
What is the SMILES notation for cyanamide;pentane-3-thiol?
The canonical SMILES for cyanamide;pentane-3-thiol is CCC(S)CC.N#CN.N#CN.
What is the InChIKey of cyanamide;pentane-3-thiol?
The InChIKey is WJWNZYPZHQYGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S.2CH2N2/c1-3-5(6)4-2;2*2-1-3/h5-6H,3-4H2,1-2H3;2*2H2.
What are the key properties of cyanamide;pentane-3-thiol?
cyanamide;pentane-3-thiol has a molecular weight of 188.30 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanamide;pentane-3-thiol is sourced from PubChem (CID 87193608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).