1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea

C13H24N2OS — CID 115599216

IUPAC1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea
SMILESS=C(NCC1CCOCC1)NC1CCCCC1
InChIInChI=1S/C13H24N2OS/c17-13(15-12-4-2-1-3-5-12)14-10-11-6-8-16-9-7-11/h11-12H,1-10H2,(H2,14,15,17)
InChIKeyWVWHYJFPPRUCLE-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.21
Rot. Bonds3

About 1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea

1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea (PubChem CID 115599216) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea
PubChem CID115599216
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea
SMILESS=C(NCC1CCOCC1)NC1CCCCC1
InChIInChI=1S/C13H24N2OS/c17-13(15-12-4-2-1-3-5-12)14-10-11-6-8-16-9-7-11/h11-12H,1-10H2,(H2,14,15,17)
InChIKeyWVWHYJFPPRUCLE-UHFFFAOYSA-N
XLogP2.21
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)thiourea
CID 87342538
1-(Oxan-4-yl)ethylthiourea
CID 105808819
1-Cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea
CID 103207139
1-Cyclohexyl-3-[3-(cyclopropylmethoxy)propyl]thiourea
CID 103603425
1-[(4-Methyloxan-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 103742099
1-Cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742102
1-[(4-Methyloxan-4-yl)methyl]-3-propan-2-ylthiourea
CID 103742104
1-Cyclohexyl-3-[1-(oxan-4-yl)ethyl]thiourea
CID 103767956
1-[1-(Oxan-4-yl)ethyl]-3-propan-2-ylthiourea
CID 103767957
1-Methyl-3-[1-(oxan-4-yl)ethyl]thiourea
CID 103767958
1-(3-Methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea
CID 103767959
1-Butyl-3-[1-(oxan-4-yl)ethyl]thiourea
CID 103767960

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea (CID 115599216) is 1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea is S=C(NCC1CCOCC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea?
The InChIKey is WVWHYJFPPRUCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c17-13(15-12-4-2-1-3-5-12)14-10-11-6-8-16-9-7-11/h11-12H,1-10H2,(H2,14,15,17).
What are the key properties of 1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea?
1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea has a molecular weight of 256.41 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(oxan-4-ylmethyl)thiourea is sourced from PubChem (CID 115599216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).