1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide

C10H21N3O2S2 — CID 61123085

IUPAC1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide
SMILESCN(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C10H21N3O2S2/c1-13(2)17(14,15)12-10(9(11)16)7-5-3-4-6-8-10/h12H,3-8H2,1-2H3,(H2,11,16)
InChIKeyRXHBFMOJASCZJO-UHFFFAOYSA-N
MW279.43 g/mol
LogP0.76
Rot. Bonds4

About 1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide

1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide (PubChem CID 61123085) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide
PubChem CID61123085
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC Name1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide
SMILESCN(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C10H21N3O2S2/c1-13(2)17(14,15)12-10(9(11)16)7-5-3-4-6-8-10/h12H,3-8H2,1-2H3,(H2,11,16)
InChIKeyRXHBFMOJASCZJO-UHFFFAOYSA-N
XLogP0.76
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(Dimethylsulfamoylamino)-1-methylcycloheptane
CID 53557382
1-(Aminomethyl)-1-(dimethylsulfamoylamino)cycloheptane
CID 28940646
1-Amino-1-[(dimethylsulfamoylamino)methyl]cycloheptane
CID 43598295
1-(Tert-butylsulfonylamino)cycloheptane-1-carbothioamide
CID 55233816
1-(Piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61122085
1-[(4-Methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide
CID 61122281
1-(Pyrrolidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61122283
1-(Dimethylsulfamoylamino)cyclopentane-1-carbothioamide
CID 61122660
1-(Dimethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61122674
1-(Azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61122676
1-[(3-Methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide
CID 61122677
1-(Dimethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 61122869

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide (CID 61123085) is 1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide is CN(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide?
The InChIKey is RXHBFMOJASCZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-13(2)17(14,15)12-10(9(11)16)7-5-3-4-6-8-10/h12H,3-8H2,1-2H3,(H2,11,16).
What are the key properties of 1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide?
1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide has a molecular weight of 279.43 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylsulfamoylamino)cycloheptane-1-carbothioamide is sourced from PubChem (CID 61123085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).