1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea

C8H18N2S2 — CID 115635668

IUPAC1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea
SMILESCCNC(=S)NC(C)CCSC
InChIInChI=1S/C8H18N2S2/c1-4-9-8(11)10-7(2)5-6-12-3/h7H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyHOJYISBVYINEQD-UHFFFAOYSA-N
MW206.38 g/mol
LogP1.61
Rot. Bonds5

About 1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea

1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea (PubChem CID 115635668) has the molecular formula C8H18N2S2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea
PubChem CID115635668
Molecular FormulaC8H18N2S2
Molecular Weight206.38 g/mol
Exact Mass206.09
IUPAC Name1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea
SMILESCCNC(=S)NC(C)CCSC
InChIInChI=1S/C8H18N2S2/c1-4-9-8(11)10-7(2)5-6-12-3/h7H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyHOJYISBVYINEQD-UHFFFAOYSA-N
XLogP1.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea
CID 115635658
1-butan-2-yl-3-ethylthiourea
CID 19652064
1-(1-methoxypropan-2-yl)-3-(4-methylsulfanylbutan-2-yl)thiourea
CID 115635665
1,3-di(butan-2-yl)thiourea
CID 5366322
(2R)-2-(4-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 104864315
1-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]carbamothioylamino]-2,2-dimethylpropyl]thiourea
CID 29057493
2,2-difluoro-N-(4-methylsulfanylbutan-2-yl)acetamide
CID 103516049
2-(tert-butylamino)-N-(4-methylsulfanylbutan-2-yl)acetamide
CID 115637118
1-butan-2-yl-3-methylthiourea
CID 12906295
(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910188
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea?
The IUPAC name of 1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea (CID 115635668) is 1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea is CCNC(=S)NC(C)CCSC.
What is the InChIKey of 1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea?
The InChIKey is HOJYISBVYINEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S2/c1-4-9-8(11)10-7(2)5-6-12-3/h7H,4-6H2,1-3H3,(H2,9,10,11).
What are the key properties of 1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea?
1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea has a molecular weight of 206.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea is sourced from PubChem (CID 115635668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).