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

C11H22N2OS — CID 103742103

IUPAC1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C11H22N2OS/c1-3-6-12-10(15)13-9-11(2)4-7-14-8-5-11/h3-9H2,1-2H3,(H2,12,13,15)
InChIKeyKZJYEJXTJDJGFK-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.68
Rot. Bonds4

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

1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea (PubChem CID 103742103) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea
PubChem CID103742103
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C11H22N2OS/c1-3-6-12-10(15)13-9-11(2)4-7-14-8-5-11/h3-9H2,1-2H3,(H2,12,13,15)
InChIKeyKZJYEJXTJDJGFK-UHFFFAOYSA-N
XLogP1.68
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.68
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-[(4-methyloxan-4-yl)methyl]-3-propylthiourea?
The IUPAC name of 1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea (CID 103742103) is 1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea.
What is the SMILES notation for 1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea?
The canonical SMILES for 1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea is CCCNC(=S)NCC1(C)CCOCC1.
What is the InChIKey of 1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea?
The InChIKey is KZJYEJXTJDJGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-3-6-12-10(15)13-9-11(2)4-7-14-8-5-11/h3-9H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea?
1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea has a molecular weight of 230.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyloxan-4-yl)methyl]-3-propylthiourea is sourced from PubChem (CID 103742103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).