1-(3-cyclohexylpropanoylamino)-3-methylthiourea

C11H21N3OS — CID 3289692

IUPAC1-(3-cyclohexylpropanoylamino)-3-methylthiourea
SMILESCNC(=S)NNC(=O)CCC1CCCCC1
InChIInChI=1S/C11H21N3OS/c1-12-11(16)14-13-10(15)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,13,15)(H2,12,14,16)
InChIKeyKLBDIASLWDFAEQ-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.47
Rot. Bonds3

About 1-(3-cyclohexylpropanoylamino)-3-methylthiourea

1-(3-cyclohexylpropanoylamino)-3-methylthiourea (PubChem CID 3289692) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-(3-cyclohexylpropanoylamino)-3-methylthiourea.

Molecular Properties

Compound Name1-(3-cyclohexylpropanoylamino)-3-methylthiourea
PubChem CID3289692
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-(3-cyclohexylpropanoylamino)-3-methylthiourea
SMILESCNC(=S)NNC(=O)CCC1CCCCC1
InChIInChI=1S/C11H21N3OS/c1-12-11(16)14-13-10(15)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,13,15)(H2,12,14,16)
InChIKeyKLBDIASLWDFAEQ-UHFFFAOYSA-N
XLogP1.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-cyclohexylpropanoylamino)-3-methylthiourea?
The IUPAC name of 1-(3-cyclohexylpropanoylamino)-3-methylthiourea (CID 3289692) is 1-(3-cyclohexylpropanoylamino)-3-methylthiourea.
What is the SMILES notation for 1-(3-cyclohexylpropanoylamino)-3-methylthiourea?
The canonical SMILES for 1-(3-cyclohexylpropanoylamino)-3-methylthiourea is CNC(=S)NNC(=O)CCC1CCCCC1.
What is the InChIKey of 1-(3-cyclohexylpropanoylamino)-3-methylthiourea?
The InChIKey is KLBDIASLWDFAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-12-11(16)14-13-10(15)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,13,15)(H2,12,14,16).
What are the key properties of 1-(3-cyclohexylpropanoylamino)-3-methylthiourea?
1-(3-cyclohexylpropanoylamino)-3-methylthiourea has a molecular weight of 243.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylpropanoylamino)-3-methylthiourea is sourced from PubChem (CID 3289692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).