3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea

C11H23N3OS — CID 79161961

IUPAC3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC(CC)(CC)C(N)=S
InChIInChI=1S/C11H23N3OS/c1-5-11(6-2,9(12)16)13-10(15)14(7-3)8-4/h5-8H2,1-4H3,(H2,12,16)(H,13,15)
InChIKeyLRXSBCRIELYLPA-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.88
Rot. Bonds6

About 3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea

3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea (PubChem CID 79161961) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea
PubChem CID79161961
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Name3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC(CC)(CC)C(N)=S
InChIInChI=1S/C11H23N3OS/c1-5-11(6-2,9(12)16)13-10(15)14(7-3)8-4/h5-8H2,1-4H3,(H2,12,16)(H,13,15)
InChIKeyLRXSBCRIELYLPA-UHFFFAOYSA-N
XLogP1.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
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 3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea?
The IUPAC name of 3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea (CID 79161961) is 3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea.
What is the SMILES notation for 3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea?
The canonical SMILES for 3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea is CCN(CC)C(=O)NC(CC)(CC)C(N)=S.
What is the InChIKey of 3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea?
The InChIKey is LRXSBCRIELYLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-5-11(6-2,9(12)16)13-10(15)14(7-3)8-4/h5-8H2,1-4H3,(H2,12,16)(H,13,15).
What are the key properties of 3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea?
3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea has a molecular weight of 245.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea is sourced from PubChem (CID 79161961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).