1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea

C12H23N3OS — CID 61124824

IUPAC1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea
SMILESCCCNC(=O)NC(C(N)=S)C1CCCCC1
InChIInChI=1S/C12H23N3OS/c1-2-8-14-12(16)15-10(11(13)17)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3,(H2,13,17)(H2,14,15,16)
InChIKeyUWLJFIOFBXGKBC-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.93
Rot. Bonds5

About 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea

1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea (PubChem CID 61124824) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea.

Molecular Properties

Compound Name1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea
PubChem CID61124824
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea
SMILESCCCNC(=O)NC(C(N)=S)C1CCCCC1
InChIInChI=1S/C12H23N3OS/c1-2-8-14-12(16)15-10(11(13)17)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3,(H2,13,17)(H2,14,15,16)
InChIKeyUWLJFIOFBXGKBC-UHFFFAOYSA-N
XLogP1.93
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
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-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea?
The IUPAC name of 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea (CID 61124824) is 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea.
What is the SMILES notation for 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea?
The canonical SMILES for 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea is CCCNC(=O)NC(C(N)=S)C1CCCCC1.
What is the InChIKey of 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea?
The InChIKey is UWLJFIOFBXGKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-2-8-14-12(16)15-10(11(13)17)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3,(H2,13,17)(H2,14,15,16).
What are the key properties of 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea?
1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea has a molecular weight of 257.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-propylurea is sourced from PubChem (CID 61124824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).