1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea

C16H30N2S — CID 174326396

IUPAC1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea
SMILESCCC1CCC2CCCC(CCN(C)C(N)=S)C2C1
InChIInChI=1S/C16H30N2S/c1-3-12-7-8-13-5-4-6-14(15(13)11-12)9-10-18(2)16(17)19/h12-15H,3-11H2,1-2H3,(H2,17,19)
InChIKeyKZUKDZOLXFHVOD-UHFFFAOYSA-N
MW282.50 g/mol
LogP3.79
Rot. Bonds4

About 1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea

1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea (PubChem CID 174326396) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea
PubChem CID174326396
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea
SMILESCCC1CCC2CCCC(CCN(C)C(N)=S)C2C1
InChIInChI=1S/C16H30N2S/c1-3-12-7-8-13-5-4-6-14(15(13)11-12)9-10-18(2)16(17)19/h12-15H,3-11H2,1-2H3,(H2,17,19)
InChIKeyKZUKDZOLXFHVOD-UHFFFAOYSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.79
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-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-2-methylpropanamide
CID 174325247
N-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]butanamide
CID 174310408
7-butyl-1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 53438681
4-ethyl-2-(3-ethylcyclohexyl)cyclohexan-1-amine
CID 81014827
3-[(4-ethylcyclohexyl)-methylamino]propanethioamide
CID 61450716
5-[(4-ethylcyclohexyl)-methylamino]pentanethioamide
CID 54967192
2-[3-ethyl-4-[3-ethyl-4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethanol
CID 118147238
3-ethylcyclopentane-1-carbothioamide
CID 65413677
1-(3-ethylcyclohexyl)ethanethione
CID 175971098
(3-ethylcyclopentyl)cyclohexane
CID 142208206
2-ethyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene
CID 91006589
3-[ethyl-(4-ethylcyclohexyl)amino]propanethioamide
CID 64750245

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea?
The IUPAC name of 1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea (CID 174326396) is 1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea.
What is the SMILES notation for 1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea?
The canonical SMILES for 1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea is CCC1CCC2CCCC(CCN(C)C(N)=S)C2C1.
What is the InChIKey of 1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea?
The InChIKey is KZUKDZOLXFHVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-3-12-7-8-13-5-4-6-14(15(13)11-12)9-10-18(2)16(17)19/h12-15H,3-11H2,1-2H3,(H2,17,19).
What are the key properties of 1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea?
1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea has a molecular weight of 282.50 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-1-methylthiourea is sourced from PubChem (CID 174326396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).