N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide

C10H17NS — CID 91341416

IUPACN,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide
SMILESC=C1CCCC(C(=S)N(C)C)C1
InChIInChI=1S/C10H17NS/c1-8-5-4-6-9(7-8)10(12)11(2)3/h9H,1,4-7H2,2-3H3
InChIKeyXVAUTVMXJKTZAP-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.62
Rot. Bonds1

About N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide

N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide (PubChem CID 91341416) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide.

Molecular Properties

Compound NameN,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide
PubChem CID91341416
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC NameN,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide
SMILESC=C1CCCC(C(=S)N(C)C)C1
InChIInChI=1S/C10H17NS/c1-8-5-4-6-9(7-8)10(12)11(2)3/h9H,1,4-7H2,2-3H3
InChIKeyXVAUTVMXJKTZAP-UHFFFAOYSA-N
XLogP2.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide?
The IUPAC name of N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide (CID 91341416) is N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide.
What is the SMILES notation for N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide?
The canonical SMILES for N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide is C=C1CCCC(C(=S)N(C)C)C1.
What is the InChIKey of N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide?
The InChIKey is XVAUTVMXJKTZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-8-5-4-6-9(7-8)10(12)11(2)3/h9H,1,4-7H2,2-3H3.
What are the key properties of N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide?
N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide has a molecular weight of 183.32 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-methylidenecyclohexane-1-carbothioamide is sourced from PubChem (CID 91341416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).