1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea

C11H22N2S2 — CID 43384693

IUPAC1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NC1CCCCC1
InChIInChI=1S/C11H22N2S2/c1-15-9-5-8-12-11(14)13-10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H2,12,13,14)
InChIKeyNBICJYNGQPFZOD-UHFFFAOYSA-N
MW246.44 g/mol
LogP2.54
Rot. Bonds5

About 1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea

1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 43384693) has the molecular formula C11H22N2S2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea
PubChem CID43384693
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC Name1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NC1CCCCC1
InChIInChI=1S/C11H22N2S2/c1-15-9-5-8-12-11(14)13-10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H2,12,13,14)
InChIKeyNBICJYNGQPFZOD-UHFFFAOYSA-N
XLogP2.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea (CID 43384693) is 1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is NBICJYNGQPFZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-15-9-5-8-12-11(14)13-10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H2,12,13,14).
What are the key properties of 1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea?
1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 246.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 43384693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).