1-cyclohexyl-3-(methylcarbamothioylamino)thiourea

C9H18N4S2 — CID 2729580

IUPAC1-cyclohexyl-3-(methylcarbamothioylamino)thiourea
SMILESCNC(=S)NNC(=S)NC1CCCCC1
InChIInChI=1S/C9H18N4S2/c1-10-8(14)12-13-9(15)11-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,10,12,14)(H2,11,13,15)
InChIKeyCUIIFCNZSDGVQR-UHFFFAOYSA-N
MW246.40 g/mol
LogP0.79
Rot. Bonds1

About 1-cyclohexyl-3-(methylcarbamothioylamino)thiourea

1-cyclohexyl-3-(methylcarbamothioylamino)thiourea (PubChem CID 2729580) has the molecular formula C9H18N4S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-(methylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(methylcarbamothioylamino)thiourea
PubChem CID2729580
Molecular FormulaC9H18N4S2
Molecular Weight246.40 g/mol
Exact Mass246.10
IUPAC Name1-cyclohexyl-3-(methylcarbamothioylamino)thiourea
SMILESCNC(=S)NNC(=S)NC1CCCCC1
InChIInChI=1S/C9H18N4S2/c1-10-8(14)12-13-9(15)11-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,10,12,14)(H2,11,13,15)
InChIKeyCUIIFCNZSDGVQR-UHFFFAOYSA-N
XLogP0.79
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(methylcarbamothioylamino)thiourea?
The IUPAC name of 1-cyclohexyl-3-(methylcarbamothioylamino)thiourea (CID 2729580) is 1-cyclohexyl-3-(methylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(methylcarbamothioylamino)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(methylcarbamothioylamino)thiourea is CNC(=S)NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(methylcarbamothioylamino)thiourea?
The InChIKey is CUIIFCNZSDGVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S2/c1-10-8(14)12-13-9(15)11-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,10,12,14)(H2,11,13,15).
What are the key properties of 1-cyclohexyl-3-(methylcarbamothioylamino)thiourea?
1-cyclohexyl-3-(methylcarbamothioylamino)thiourea has a molecular weight of 246.40 g/mol, XLogP of 0.79, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(methylcarbamothioylamino)thiourea is sourced from PubChem (CID 2729580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).