1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide

C12H25N3O2S2 — CID 61125072

IUPAC1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide
SMILESCCN(CC)S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C12H25N3O2S2/c1-3-15(4-2)19(16,17)14-12(11(13)18)9-7-5-6-8-10-12/h14H,3-10H2,1-2H3,(H2,13,18)
InChIKeyWOGZEMRNJKDDKX-UHFFFAOYSA-N
MW307.49 g/mol
LogP1.54
Rot. Bonds6

About 1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide

1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide (PubChem CID 61125072) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide
PubChem CID61125072
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide
SMILESCCN(CC)S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C12H25N3O2S2/c1-3-15(4-2)19(16,17)14-12(11(13)18)9-7-5-6-8-10-12/h14H,3-10H2,1-2H3,(H2,13,18)
InChIKeyWOGZEMRNJKDDKX-UHFFFAOYSA-N
XLogP1.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(diethylsulfamoylamino)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide (CID 61125072) is 1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide is CCN(CC)S(=O)(=O)NC1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide?
The InChIKey is WOGZEMRNJKDDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-3-15(4-2)19(16,17)14-12(11(13)18)9-7-5-6-8-10-12/h14H,3-10H2,1-2H3,(H2,13,18).
What are the key properties of 1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide?
1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide has a molecular weight of 307.49 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylsulfamoylamino)cycloheptane-1-carbothioamide is sourced from PubChem (CID 61125072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).