tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane

C14H27NOS — CID 88764552

IUPACtert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane
SMILESCC(C)(C)NC(=O)S.CC(C)=CC1CC1(C)C
InChIInChI=1S/C9H16.C5H11NOS/c1-7(2)5-8-6-9(8,3)4;1-5(2,3)6-4(7)8/h5,8H,6H2,1-4H3;1-3H3,(H2,6,7,8)
InChIKeyHADJWMDYHVKRFH-UHFFFAOYSA-N
MW257.44 g/mol
LogP4.42
Rot. Bonds1

About tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane

tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane (PubChem CID 88764552) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane.

Molecular Properties

Compound Nametert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane
PubChem CID88764552
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Nametert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane
SMILESCC(C)(C)NC(=O)S.CC(C)=CC1CC1(C)C
InChIInChI=1S/C9H16.C5H11NOS/c1-7(2)5-8-6-9(8,3)4;1-5(2,3)6-4(7)8/h5,8H,6H2,1-4H3;1-3H3,(H2,6,7,8)
InChIKeyHADJWMDYHVKRFH-UHFFFAOYSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane?
The IUPAC name of tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane (CID 88764552) is tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane.
What is the SMILES notation for tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane?
The canonical SMILES for tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane is CC(C)(C)NC(=O)S.CC(C)=CC1CC1(C)C.
What is the InChIKey of tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane?
The InChIKey is HADJWMDYHVKRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C5H11NOS/c1-7(2)5-8-6-9(8,3)4;1-5(2,3)6-4(7)8/h5,8H,6H2,1-4H3;1-3H3,(H2,6,7,8).
What are the key properties of tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane?
tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane has a molecular weight of 257.44 g/mol, XLogP of 4.42, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcarbamothioic S-acid;1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane is sourced from PubChem (CID 88764552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).