1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea

C15H26N2S2 — CID 87359790

IUPAC1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea
SMILESCCCCCC(C)(C)NC(=S)NCCc1cccs1
InChIInChI=1S/C15H26N2S2/c1-4-5-6-10-15(2,3)17-14(18)16-11-9-13-8-7-12-19-13/h7-8,12H,4-6,9-11H2,1-3H3,(H2,16,17,18)
InChIKeyOZFBOAFBJAXIFL-UHFFFAOYSA-N
MW298.52 g/mol
LogP4.11
Rot. Bonds8

About 1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea

1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea (PubChem CID 87359790) has the molecular formula C15H26N2S2 and a molecular weight of 298.52 g/mol. Its IUPAC name is 1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea
PubChem CID87359790
Molecular FormulaC15H26N2S2
Molecular Weight298.52 g/mol
Exact Mass298.15
IUPAC Name1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea
SMILESCCCCCC(C)(C)NC(=S)NCCc1cccs1
InChIInChI=1S/C15H26N2S2/c1-4-5-6-10-15(2,3)17-14(18)16-11-9-13-8-7-12-19-13/h7-8,12H,4-6,9-11H2,1-3H3,(H2,16,17,18)
InChIKeyOZFBOAFBJAXIFL-UHFFFAOYSA-N
XLogP4.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 54.11
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

2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-amino-2-methyl-N-(2-thiophen-2-ylethyl)pentanamide
CID 60847685
1-hexyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111161241
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
ethane;2-pentylthiophene
CID 143883800
2-(3,3-dimethylheptyl)thiophene
CID 57210788
1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea
CID 3827341
1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111638024
methane;2-undecylthiophene
CID 175504380
4-amino-2,2-dimethyl-N-(2-thiophen-2-ylethyl)butanamide
CID 115157089
tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate
CID 115141760
2-methyl-6-thiophen-2-ylhexan-2-ol
CID 96656971

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea?
The IUPAC name of 1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea (CID 87359790) is 1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea.
What is the SMILES notation for 1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea?
The canonical SMILES for 1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea is CCCCCC(C)(C)NC(=S)NCCc1cccs1.
What is the InChIKey of 1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea?
The InChIKey is OZFBOAFBJAXIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S2/c1-4-5-6-10-15(2,3)17-14(18)16-11-9-13-8-7-12-19-13/h7-8,12H,4-6,9-11H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea?
1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea has a molecular weight of 298.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylheptan-2-yl)-3-(2-thiophen-2-ylethyl)thiourea is sourced from PubChem (CID 87359790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).