(3,3-dimethylhexan-2-ylideneamino)thiourea

C9H19N3S — CID 121266877

IUPAC(3,3-dimethylhexan-2-ylideneamino)thiourea
SMILESCCCC(C)(C)C(C)=NNC(N)=S
InChIInChI=1S/C9H19N3S/c1-5-6-9(3,4)7(2)11-12-8(10)13/h5-6H2,1-4H3,(H3,10,12,13)
InChIKeyHRGGCBBTMPXXGK-UHFFFAOYSA-N
MW201.34 g/mol
LogP2.02
Rot. Bonds4

About (3,3-dimethylhexan-2-ylideneamino)thiourea

(3,3-dimethylhexan-2-ylideneamino)thiourea (PubChem CID 121266877) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is (3,3-dimethylhexan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name(3,3-dimethylhexan-2-ylideneamino)thiourea
PubChem CID121266877
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name(3,3-dimethylhexan-2-ylideneamino)thiourea
SMILESCCCC(C)(C)C(C)=NNC(N)=S
InChIInChI=1S/C9H19N3S/c1-5-6-9(3,4)7(2)11-12-8(10)13/h5-6H2,1-4H3,(H3,10,12,13)
InChIKeyHRGGCBBTMPXXGK-UHFFFAOYSA-N
XLogP2.02
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[1-(1-methylcyclohexyl)ethylidene]hydrazinecarbothioamide
CID 9616533
2-(1-Cyclododecylethylidene)Hydrazinecarbothioamide
CID 9609685
[(4,4-Dimethylcyclohexylidene)amino]thiourea
CID 3547965
4-Cyclohexyl-4-methyl-2-pentanone thiosemicarbazone
CID 5941975
2,2,4,4-Tetramethylcyclobutanedione dithiosemicarbazone
CID 3033597
5,5-Dimethyl-1,3-cyclohexanedione bis(thiosemicarbazone)
CID 9576926
3-Methylcyclohexanone thiosemicarbazone
CID 74405055
2-(2-Methylcyclohexylidene)hydrazine-1-carbothioamide
CID 71444739
Hydrazinecarbothioamide, 2-(2-methylcyclohexylidene)-
CID 9603611
[(E)-[(2S)-2-methylcyclohexylidene]amino]thiourea
CID 133639257
(E)-2-(2-Methylcyclohexylidene)hydrazinecarbothioamide
CID 139082344
[1-(1-Methylcyclohexyl)ethylideneamino]thiourea
CID 916989

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylhexan-2-ylideneamino)thiourea?
The IUPAC name of (3,3-dimethylhexan-2-ylideneamino)thiourea (CID 121266877) is (3,3-dimethylhexan-2-ylideneamino)thiourea.
What is the SMILES notation for (3,3-dimethylhexan-2-ylideneamino)thiourea?
The canonical SMILES for (3,3-dimethylhexan-2-ylideneamino)thiourea is CCCC(C)(C)C(C)=NNC(N)=S.
What is the InChIKey of (3,3-dimethylhexan-2-ylideneamino)thiourea?
The InChIKey is HRGGCBBTMPXXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-5-6-9(3,4)7(2)11-12-8(10)13/h5-6H2,1-4H3,(H3,10,12,13).
What are the key properties of (3,3-dimethylhexan-2-ylideneamino)thiourea?
(3,3-dimethylhexan-2-ylideneamino)thiourea has a molecular weight of 201.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylhexan-2-ylideneamino)thiourea is sourced from PubChem (CID 121266877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).