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

C12H24N2OS — CID 103742097

IUPAC1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCCCCNC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C12H24N2OS/c1-3-4-7-13-11(16)14-10-12(2)5-8-15-9-6-12/h3-10H2,1-2H3,(H2,13,14,16)
InChIKeyMLLOWZJXPXZNPR-UHFFFAOYSA-N
MW244.40 g/mol
LogP2.07
Rot. Bonds5

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

1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea (PubChem CID 103742097) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea
PubChem CID103742097
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCCCCNC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C12H24N2OS/c1-3-4-7-13-11(16)14-10-12(2)5-8-15-9-6-12/h3-10H2,1-2H3,(H2,13,14,16)
InChIKeyMLLOWZJXPXZNPR-UHFFFAOYSA-N
XLogP2.07
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 52.07
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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Related Compounds

1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)thiourea
CID 87342538
1-(Oxan-4-yl)ethylthiourea
CID 105808819
1-Methyl-1-(oxan-4-ylmethyl)thiourea
CID 63711907
Oxan-4-ylmethylthiourea
CID 63712082
1-(2,2-Dimethylbutyl)-3-(3-ethoxypropyl)thiourea
CID 103461004
1-(3-Ethoxypropyl)-3-[(1-ethylcyclopropyl)methyl]thiourea
CID 103734943
1-(2-Methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742095
1-Cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742096
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea (CID 103742097) is 1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea is CCCCNC(=S)NCC1(C)CCOCC1.
What is the InChIKey of 1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The InChIKey is MLLOWZJXPXZNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-3-4-7-13-11(16)14-10-12(2)5-8-15-9-6-12/h3-10H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea has a molecular weight of 244.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-methyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 103742097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).