1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea

C14H26N2OS — CID 103742102

IUPAC1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCC1(CNC(=S)NC2CCCCC2)CCOCC1
InChIInChI=1S/C14H26N2OS/c1-14(7-9-17-10-8-14)11-15-13(18)16-12-5-3-2-4-6-12/h12H,2-11H2,1H3,(H2,15,16,18)
InChIKeyQNIIISTUKLRMEO-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.60
Rot. Bonds3

About 1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea

1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea (PubChem CID 103742102) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea
PubChem CID103742102
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCC1(CNC(=S)NC2CCCCC2)CCOCC1
InChIInChI=1S/C14H26N2OS/c1-14(7-9-17-10-8-14)11-15-13(18)16-12-5-3-2-4-6-12/h12H,2-11H2,1H3,(H2,15,16,18)
InChIKeyQNIIISTUKLRMEO-UHFFFAOYSA-N
XLogP2.60
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea (CID 103742102) is 1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea is CC1(CNC(=S)NC2CCCCC2)CCOCC1.
What is the InChIKey of 1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The InChIKey is QNIIISTUKLRMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-14(7-9-17-10-8-14)11-15-13(18)16-12-5-3-2-4-6-12/h12H,2-11H2,1H3,(H2,15,16,18).
What are the key properties of 1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea has a molecular weight of 270.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 103742102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).