N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide

C14H21NS — CID 173093562

IUPACN-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide
SMILESCC(C)c1cccc(CNC=S)c1C(C)C
InChIInChI=1S/C14H21NS/c1-10(2)13-7-5-6-12(8-15-9-16)14(13)11(3)4/h5-7,9-11H,8H2,1-4H3,(H,15,16)
InChIKeyVHWMECOQNKBWQA-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.98
Rot. Bonds5

About N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide

N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide (PubChem CID 173093562) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide.

Molecular Properties

Compound NameN-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide
PubChem CID173093562
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide
SMILESCC(C)c1cccc(CNC=S)c1C(C)C
InChIInChI=1S/C14H21NS/c1-10(2)13-7-5-6-12(8-15-9-16)14(13)11(3)4/h5-7,9-11H,8H2,1-4H3,(H,15,16)
InChIKeyVHWMECOQNKBWQA-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.98
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

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CID 172751409
1-[[3,4-di(propan-2-yl)phenyl]methyl]-2,3-di(propan-2-yl)benzene
CID 157084325
ethane;N-methyl-1-(2-propan-2-ylphenyl)methanamine
CID 177247543
N-[(2-propan-2-ylphenyl)methyl]methanesulfonamide
CID 3329133
1-propan-2-yl-2-[(2-propan-2-ylphenyl)methyl]benzene
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sulfuryl dichloride;1,2,3-tri(propan-2-yl)benzene
CID 22723821
2-(8-propan-2-ylnaphthalen-1-yl)acetaldehyde
CID 172627753
2-ethyl-N-methyl-6-propan-2-ylaniline
CID 131620902
N-methoxy-1-(2-propan-2-ylphenyl)methanamine
CID 82600286
CID 173166794
CID 173166794
bis(1,3-diethyl-2-propan-2-ylbenzene);bis(2-methylpropane)
CID 159950653
1-[4-[4-[2,3-di(propan-2-yl)phenyl]phenyl]phenyl]-2,3-di(propan-2-yl)benzene
CID 91401527

Frequently Asked Questions

What is the IUPAC name of N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide?
The IUPAC name of N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide (CID 173093562) is N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide.
What is the SMILES notation for N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide?
The canonical SMILES for N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide is CC(C)c1cccc(CNC=S)c1C(C)C.
What is the InChIKey of N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide?
The InChIKey is VHWMECOQNKBWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-10(2)13-7-5-6-12(8-15-9-16)14(13)11(3)4/h5-7,9-11H,8H2,1-4H3,(H,15,16).
What are the key properties of N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide?
N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide has a molecular weight of 235.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,3-di(propan-2-yl)phenyl]methyl]methanethioamide is sourced from PubChem (CID 173093562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).