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

C12H24N2O2S — CID 103975335

IUPAC1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea
SMILESCCOCCCNC(=S)NCC1(OC)CCC1
InChIInChI=1S/C12H24N2O2S/c1-3-16-9-5-8-13-11(17)14-10-12(15-2)6-4-7-12/h3-10H2,1-2H3,(H2,13,14,17)
InChIKeyDGEDDIIIDOMCMR-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.45
Rot. Bonds8

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

1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea (PubChem CID 103975335) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea
PubChem CID103975335
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea
SMILESCCOCCCNC(=S)NCC1(OC)CCC1
InChIInChI=1S/C12H24N2O2S/c1-3-16-9-5-8-13-11(17)14-10-12(15-2)6-4-7-12/h3-10H2,1-2H3,(H2,13,14,17)
InChIKeyDGEDDIIIDOMCMR-UHFFFAOYSA-N
XLogP1.45
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.45
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-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea (CID 103975335) is 1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea is CCOCCCNC(=S)NCC1(OC)CCC1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea?
The InChIKey is DGEDDIIIDOMCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-3-16-9-5-8-13-11(17)14-10-12(15-2)6-4-7-12/h3-10H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea?
1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea has a molecular weight of 260.40 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(1-methoxycyclobutyl)methyl]thiourea is sourced from PubChem (CID 103975335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).