CID 177489416

C7H13N3S — CID 177489416

IUPAC—
SMILES[N]NC(=S)NC1CCCCC1
InChIInChI=1S/C7H13N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h6H,1-5H2,(H2,9,10,11)
InChIKeySTICXMVMALXYJY-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.77
Rot. Bonds1

About CID 177489416

CID 177489416 (PubChem CID 177489416) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol.

Molecular Properties

Compound NameCID 177489416
PubChem CID177489416
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name—
SMILES[N]NC(=S)NC1CCCCC1
InChIInChI=1S/C7H13N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h6H,1-5H2,(H2,9,10,11)
InChIKeySTICXMVMALXYJY-UHFFFAOYSA-N
XLogP0.77
TPSA46.36 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 131048777
[(Diethylamino)amino](cyclohexylamino)methane-1-thione
CID 674715
3-Amino-1-cyclopentylthiourea
CID 2037202
1-Cyclohexyl-3-(methylamino)thiourea
CID 12869138
1-Amino-3-cyclohexyl-1-methylthiourea
CID 13626598
1-Amino-1-cyclohexylthiourea
CID 22299106
1-Cyclohexyl-3-(methylideneamino)thiourea
CID 118203790
1-Amino-1-cyclohexyl-3-ethylthiourea
CID 140263144
1-Cyclohexyl-3-(methyliodanuidylamino)thiourea
CID 164083780

Frequently Asked Questions

What is the IUPAC name of CID 177489416?
The IUPAC name of CID 177489416 (CID 177489416) is not available.
What is the SMILES notation for CID 177489416?
The canonical SMILES for CID 177489416 is [N]NC(=S)NC1CCCCC1.
What is the InChIKey of CID 177489416?
The InChIKey is STICXMVMALXYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h6H,1-5H2,(H2,9,10,11).
What are the key properties of CID 177489416?
CID 177489416 has a molecular weight of 171.27 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177489416 is sourced from PubChem (CID 177489416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).