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

C11H20N2OS — CID 103742096

IUPAC1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCC1(CNC(=S)NC2CC2)CCOCC1
InChIInChI=1S/C11H20N2OS/c1-11(4-6-14-7-5-11)8-12-10(15)13-9-2-3-9/h9H,2-8H2,1H3,(H2,12,13,15)
InChIKeySOVGZDNGUCPSSJ-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.43
Rot. Bonds3

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

1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea (PubChem CID 103742096) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea
PubChem CID103742096
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCC1(CNC(=S)NC2CC2)CCOCC1
InChIInChI=1S/C11H20N2OS/c1-11(4-6-14-7-5-11)8-12-10(15)13-9-2-3-9/h9H,2-8H2,1H3,(H2,12,13,15)
InChIKeySOVGZDNGUCPSSJ-UHFFFAOYSA-N
XLogP1.43
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.43
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-(3-Ethoxypropyl)-3-[(1-ethylcyclopropyl)methyl]thiourea
CID 103734943
1-[(1-Ethylcyclopropyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 103734946
1-(2-Methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742095
1-Butyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742097
1-[(4-Methyloxan-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 103742099
1-Methyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742100
1-Ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742101
1-Cyclohexyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742102
1-[(4-Methyloxan-4-yl)methyl]-3-propylthiourea
CID 103742103
1-[(4-Methyloxan-4-yl)methyl]-3-propan-2-ylthiourea
CID 103742104

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea (CID 103742096) is 1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea is CC1(CNC(=S)NC2CC2)CCOCC1.
What is the InChIKey of 1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The InChIKey is SOVGZDNGUCPSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-11(4-6-14-7-5-11)8-12-10(15)13-9-2-3-9/h9H,2-8H2,1H3,(H2,12,13,15).
What are the key properties of 1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea has a molecular weight of 228.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 103742096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).