[(2,4,4-trimethylcyclopentylidene)amino]thiourea

C9H17N3S — CID 106664305

IUPAC[(2,4,4-trimethylcyclopentylidene)amino]thiourea
SMILESCC1CC(C)(C)CC1=NNC(N)=S
InChIInChI=1S/C9H17N3S/c1-6-4-9(2,3)5-7(6)11-12-8(10)13/h6H,4-5H2,1-3H3,(H3,10,12,13)
InChIKeyQUQMBTIKYOYVKX-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.63
Rot. Bonds1

About [(2,4,4-trimethylcyclopentylidene)amino]thiourea

[(2,4,4-trimethylcyclopentylidene)amino]thiourea (PubChem CID 106664305) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is [(2,4,4-trimethylcyclopentylidene)amino]thiourea.

Molecular Properties

Compound Name[(2,4,4-trimethylcyclopentylidene)amino]thiourea
PubChem CID106664305
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name[(2,4,4-trimethylcyclopentylidene)amino]thiourea
SMILESCC1CC(C)(C)CC1=NNC(N)=S
InChIInChI=1S/C9H17N3S/c1-6-4-9(2,3)5-7(6)11-12-8(10)13/h6H,4-5H2,1-3H3,(H3,10,12,13)
InChIKeyQUQMBTIKYOYVKX-UHFFFAOYSA-N
XLogP1.63
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.63
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

2-Hexyl-1-cyclopentanone thiosemicarbazone
CID 2835896
ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea
CID 46897918
[(2-Hexylcyclopentylidene)amino]thiourea
CID 9585336
[(Z)-(2-hexylcyclopentylidene)amino]thiourea
CID 5719399
[(E)-(2-heptylcyclopentylidene)amino]thiourea
CID 24859395
(5-Methylhexan-2-ylideneamino)thiourea
CID 73763138
[(2-Heptylcyclopentylidene)amino]thiourea
CID 74335701
(2,4-Dimethylpentan-3-ylideneamino)thiourea
CID 89888876
[(Z)-3-ethylhexan-2-ylideneamino]thiourea
CID 121266873
(3-Ethylhexan-2-ylideneamino)thiourea
CID 121266874
[(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea
CID 121266876
(3,3-Dimethylhexan-2-ylideneamino)thiourea
CID 121266877

Frequently Asked Questions

What is the IUPAC name of [(2,4,4-trimethylcyclopentylidene)amino]thiourea?
The IUPAC name of [(2,4,4-trimethylcyclopentylidene)amino]thiourea (CID 106664305) is [(2,4,4-trimethylcyclopentylidene)amino]thiourea.
What is the SMILES notation for [(2,4,4-trimethylcyclopentylidene)amino]thiourea?
The canonical SMILES for [(2,4,4-trimethylcyclopentylidene)amino]thiourea is CC1CC(C)(C)CC1=NNC(N)=S.
What is the InChIKey of [(2,4,4-trimethylcyclopentylidene)amino]thiourea?
The InChIKey is QUQMBTIKYOYVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-6-4-9(2,3)5-7(6)11-12-8(10)13/h6H,4-5H2,1-3H3,(H3,10,12,13).
What are the key properties of [(2,4,4-trimethylcyclopentylidene)amino]thiourea?
[(2,4,4-trimethylcyclopentylidene)amino]thiourea has a molecular weight of 199.32 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4,4-trimethylcyclopentylidene)amino]thiourea is sourced from PubChem (CID 106664305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).