1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea

C10H22N2S2 — CID 115662947

IUPAC1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea
SMILESCCCCNC(=S)NCC(C)(C)SC
InChIInChI=1S/C10H22N2S2/c1-5-6-7-11-9(13)12-8-10(2,3)14-4/h5-8H2,1-4H3,(H2,11,12,13)
InChIKeyHXTBBKOKJQNMLD-UHFFFAOYSA-N
MW234.43 g/mol
LogP2.39
Rot. Bonds6

About 1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea

1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea (PubChem CID 115662947) has the molecular formula C10H22N2S2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea
PubChem CID115662947
Molecular FormulaC10H22N2S2
Molecular Weight234.43 g/mol
Exact Mass234.12
IUPAC Name1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea
SMILESCCCCNC(=S)NCC(C)(C)SC
InChIInChI=1S/C10H22N2S2/c1-5-6-7-11-9(13)12-8-10(2,3)14-4/h5-8H2,1-4H3,(H2,11,12,13)
InChIKeyHXTBBKOKJQNMLD-UHFFFAOYSA-N
XLogP2.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(3,3-dimethylbutyl)thiourea
CID 115580660
1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methylpropyl)thiourea
CID 115662944
1-butyl-3-heptylthiourea
CID 19650868
1-butyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520301
1-butyl-3-(3-hydroxypropyl)thiourea
CID 127063787
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
N-tert-butyl-2-(butylcarbamothioylamino)acetamide
CID 115573160
1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea
CID 116508788
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549
1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea
CID 115675105
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea (CID 115662947) is 1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea is CCCCNC(=S)NCC(C)(C)SC.
What is the InChIKey of 1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea?
The InChIKey is HXTBBKOKJQNMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2S2/c1-5-6-7-11-9(13)12-8-10(2,3)14-4/h5-8H2,1-4H3,(H2,11,12,13).
What are the key properties of 1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea?
1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea has a molecular weight of 234.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 115662947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).