3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide

C14H25N3O3S2 — CID 43076173

IUPAC3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCNC(=S)NC1CCCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H25N3O3S2/c18-13(16-12-7-9-22(19,20)10-12)6-8-15-14(21)17-11-4-2-1-3-5-11/h11-12H,1-10H2,(H,16,18)(H2,15,17,21)
InChIKeyHHTYJGPDYUCJQM-UHFFFAOYSA-N
MW347.51 g/mol
LogP0.48
Rot. Bonds5

About 3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 43076173) has the molecular formula C14H25N3O3S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID43076173
Molecular FormulaC14H25N3O3S2
Molecular Weight347.51 g/mol
Exact Mass347.13
IUPAC Name3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCNC(=S)NC1CCCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H25N3O3S2/c18-13(16-12-7-9-22(19,20)10-12)6-8-15-14(21)17-11-4-2-1-3-5-11/h11-12H,1-10H2,(H,16,18)(H2,15,17,21)
InChIKeyHHTYJGPDYUCJQM-UHFFFAOYSA-N
XLogP0.48
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 43076173) is 3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CCNC(=S)NC1CCCCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is HHTYJGPDYUCJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S2/c18-13(16-12-7-9-22(19,20)10-12)6-8-15-14(21)17-11-4-2-1-3-5-11/h11-12H,1-10H2,(H,16,18)(H2,15,17,21).
What are the key properties of 3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 347.51 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 43076173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).