1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea

C11H22N2O2S — CID 103975332

IUPAC1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCC1(OC)CCC1
InChIInChI=1S/C11H22N2O2S/c1-14-8-4-7-12-10(16)13-9-11(15-2)5-3-6-11/h3-9H2,1-2H3,(H2,12,13,16)
InChIKeyBMXIOKWNABTNMM-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.06
Rot. Bonds7

About 1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea

1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 103975332) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea
PubChem CID103975332
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCC1(OC)CCC1
InChIInChI=1S/C11H22N2O2S/c1-14-8-4-7-12-10(16)13-9-11(15-2)5-3-6-11/h3-9H2,1-2H3,(H2,12,13,16)
InChIKeyBMXIOKWNABTNMM-UHFFFAOYSA-N
XLogP1.06
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea (CID 103975332) is 1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCC1(OC)CCC1.
What is the InChIKey of 1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is BMXIOKWNABTNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-14-8-4-7-12-10(16)13-9-11(15-2)5-3-6-11/h3-9H2,1-2H3,(H2,12,13,16).
What are the key properties of 1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea?
1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 246.38 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methoxycyclobutyl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 103975332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).