N-tert-butylpyrrolidine-1-carbothioamide

C9H18N2S — CID 86155364

IUPACN-tert-butylpyrrolidine-1-carbothioamide
SMILESCC(C)(C)NC(=S)N1CCCC1
InChIInChI=1S/C9H18N2S/c1-9(2,3)10-8(12)11-6-4-5-7-11/h4-7H2,1-3H3,(H,10,12)
InChIKeyFQABEVDHMHMSRG-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.76
Rot. Bonds

About N-tert-butylpyrrolidine-1-carbothioamide

N-tert-butylpyrrolidine-1-carbothioamide (PubChem CID 86155364) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is N-tert-butylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-tert-butylpyrrolidine-1-carbothioamide
PubChem CID86155364
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC NameN-tert-butylpyrrolidine-1-carbothioamide
SMILESCC(C)(C)NC(=S)N1CCCC1
InChIInChI=1S/C9H18N2S/c1-9(2,3)10-8(12)11-6-4-5-7-11/h4-7H2,1-3H3,(H,10,12)
InChIKeyFQABEVDHMHMSRG-UHFFFAOYSA-N
XLogP1.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958414
N-propylazepane-1-carbothioamide
CID 19654131
N-tert-butyl-1-(cyclohexanecarbonyl)piperidine-4-carboxamide
CID 113005394
N-(trimethylsilylmethyl)piperidine-1-carbothioamide
CID 15305441
N-ethenylpyrrolidine-1-carbothioamide
CID 143146556
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
3-tert-butyl-1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 115574206
N-cyclopropylazocane-1-carbothioamide
CID 115570256
1-N,4-N-dimethylpiperazine-1,4-dicarbothioamide
CID 2731758
1-acetyl-N-tert-butylpiperidine-4-carboxamide
CID 17148671
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea
CID 71947269

Frequently Asked Questions

What is the IUPAC name of N-tert-butylpyrrolidine-1-carbothioamide?
The IUPAC name of N-tert-butylpyrrolidine-1-carbothioamide (CID 86155364) is N-tert-butylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-tert-butylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-tert-butylpyrrolidine-1-carbothioamide is CC(C)(C)NC(=S)N1CCCC1.
What is the InChIKey of N-tert-butylpyrrolidine-1-carbothioamide?
The InChIKey is FQABEVDHMHMSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-9(2,3)10-8(12)11-6-4-5-7-11/h4-7H2,1-3H3,(H,10,12).
What are the key properties of N-tert-butylpyrrolidine-1-carbothioamide?
N-tert-butylpyrrolidine-1-carbothioamide has a molecular weight of 186.32 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 86155364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).