1-octan-4-yl-3-propan-2-ylthiourea

C12H26N2S — CID 103729080

IUPAC1-octan-4-yl-3-propan-2-ylthiourea
SMILESCCCCC(CCC)NC(=S)NC(C)C
InChIInChI=1S/C12H26N2S/c1-5-7-9-11(8-6-2)14-12(15)13-10(3)4/h10-11H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyREKUXODYLPOXGA-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.22
Rot. Bonds7

About 1-octan-4-yl-3-propan-2-ylthiourea

1-octan-4-yl-3-propan-2-ylthiourea (PubChem CID 103729080) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 1-octan-4-yl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-octan-4-yl-3-propan-2-ylthiourea
PubChem CID103729080
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name1-octan-4-yl-3-propan-2-ylthiourea
SMILESCCCCC(CCC)NC(=S)NC(C)C
InChIInChI=1S/C12H26N2S/c1-5-7-9-11(8-6-2)14-12(15)13-10(3)4/h10-11H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyREKUXODYLPOXGA-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(octan-4-ylamino)-N-propan-2-ylacetamide
CID 103776277
N-octan-4-ylpentanamide
CID 91803774
2-methyl-1,3-di(octan-4-yl)guanidine
CID 123864753
2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
CID 106021991
(2S)-2-amino-N-octan-4-ylpropanamide;hydrochloride
CID 119342416
1-decyl-3-propan-2-ylthiourea
CID 17268723
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
2-amino-5-methoxy-N-octan-4-ylpentanamide
CID 114138350
1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide
CID 106023670
N-prop-1-en-2-ylnonan-5-amine
CID 166689261
1-(octan-4-ylamino)propan-2-ol
CID 103775311
5-amino-2-methyl-N-octan-4-ylpentanamide
CID 106025739

Frequently Asked Questions

What is the IUPAC name of 1-octan-4-yl-3-propan-2-ylthiourea?
The IUPAC name of 1-octan-4-yl-3-propan-2-ylthiourea (CID 103729080) is 1-octan-4-yl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-octan-4-yl-3-propan-2-ylthiourea?
The canonical SMILES for 1-octan-4-yl-3-propan-2-ylthiourea is CCCCC(CCC)NC(=S)NC(C)C.
What is the InChIKey of 1-octan-4-yl-3-propan-2-ylthiourea?
The InChIKey is REKUXODYLPOXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-5-7-9-11(8-6-2)14-12(15)13-10(3)4/h10-11H,5-9H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-octan-4-yl-3-propan-2-ylthiourea?
1-octan-4-yl-3-propan-2-ylthiourea has a molecular weight of 230.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-4-yl-3-propan-2-ylthiourea is sourced from PubChem (CID 103729080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).