1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea

C11H21N3OS — CID 115570821

IUPAC1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea
SMILESCOCCNC(=S)N(CCC#N)CC(C)C
InChIInChI=1S/C11H21N3OS/c1-10(2)9-14(7-4-5-12)11(16)13-6-8-15-3/h10H,4,6-9H2,1-3H3,(H,13,16)
InChIKeyRNALRWGHRMJGKF-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.38
Rot. Bonds7

About 1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea

1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea (PubChem CID 115570821) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea
PubChem CID115570821
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea
SMILESCOCCNC(=S)N(CCC#N)CC(C)C
InChIInChI=1S/C11H21N3OS/c1-10(2)9-14(7-4-5-12)11(16)13-6-8-15-3/h10H,4,6-9H2,1-3H3,(H,13,16)
InChIKeyRNALRWGHRMJGKF-UHFFFAOYSA-N
XLogP1.38
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
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-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea?
The IUPAC name of 1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea (CID 115570821) is 1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea is COCCNC(=S)N(CCC#N)CC(C)C.
What is the InChIKey of 1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea?
The InChIKey is RNALRWGHRMJGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-10(2)9-14(7-4-5-12)11(16)13-6-8-15-3/h10H,4,6-9H2,1-3H3,(H,13,16).
What are the key properties of 1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea?
1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea has a molecular weight of 243.38 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea is sourced from PubChem (CID 115570821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).