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

C9H18N2OS — CID 103742100

IUPAC1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCNC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C9H18N2OS/c1-9(3-5-12-6-4-9)7-11-8(13)10-2/h3-7H2,1-2H3,(H2,10,11,13)
InChIKeyITSJLGLNRNSEDR-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.90
Rot. Bonds2

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

1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea (PubChem CID 103742100) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea
PubChem CID103742100
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCNC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C9H18N2OS/c1-9(3-5-12-6-4-9)7-11-8(13)10-2/h3-7H2,1-2H3,(H2,10,11,13)
InChIKeyITSJLGLNRNSEDR-UHFFFAOYSA-N
XLogP0.90
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.90
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-(Oxan-4-yl)ethylthiourea
CID 105808819
1-Methyl-1-(oxan-4-ylmethyl)thiourea
CID 63711907
Oxan-4-ylmethylthiourea
CID 63712082
1-(2-Methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742095
1-Cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742096
1-Butyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742097
1-[(4-Methyloxan-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 103742099
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
1-[1-(Oxan-4-yl)ethyl]-3-propan-2-ylthiourea
CID 103767957

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea (CID 103742100) is 1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea is CNC(=S)NCC1(C)CCOCC1.
What is the InChIKey of 1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The InChIKey is ITSJLGLNRNSEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-9(3-5-12-6-4-9)7-11-8(13)10-2/h3-7H2,1-2H3,(H2,10,11,13).
What are the key properties of 1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea has a molecular weight of 202.32 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 103742100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).