1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea

C13H27N3S — CID 113224004

IUPAC1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea
SMILESCCCCNC(=S)NC(C)CN1CCCCC1
InChIInChI=1S/C13H27N3S/c1-3-4-8-14-13(17)15-12(2)11-16-9-6-5-7-10-16/h12H,3-11H2,1-2H3,(H2,14,15,17)
InChIKeyIFOXRXDNYHFHBJ-UHFFFAOYSA-N
MW257.45 g/mol
LogP2.12
Rot. Bonds6

About 1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea

1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea (PubChem CID 113224004) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea
PubChem CID113224004
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea
SMILESCCCCNC(=S)NC(C)CN1CCCCC1
InChIInChI=1S/C13H27N3S/c1-3-4-8-14-13(17)15-12(2)11-16-9-6-5-7-10-16/h12H,3-11H2,1-2H3,(H2,14,15,17)
InChIKeyIFOXRXDNYHFHBJ-UHFFFAOYSA-N
XLogP2.12
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 52.12
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-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590501
1-(2-methylpropyl)-3-(1-piperidin-1-ylpropan-2-yl)thiourea
CID 115583318
1-propan-2-yl-3-(1-pyrrolidin-1-ylpropan-2-yl)thiourea
CID 115590193
1-butyl-3-heptan-2-ylthiourea
CID 19650957
1-propyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590520
N-pentyl-2-(1-pyrrolidin-1-ylpropan-2-ylamino)propanamide
CID 61473930
N-(1-piperidin-1-ylpropan-2-yl)hexan-1-amine
CID 43749038
4-chloro-N-(1-piperidin-1-ylpropan-2-yl)butanamide
CID 63307575
1-(3-ethoxypropyl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)thiourea
CID 115587709
1-decyl-3-propan-2-ylthiourea
CID 17268723
N-butyl-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 60957473
1-ethyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590502

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea?
The IUPAC name of 1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea (CID 113224004) is 1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea?
The canonical SMILES for 1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea is CCCCNC(=S)NC(C)CN1CCCCC1.
What is the InChIKey of 1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea?
The InChIKey is IFOXRXDNYHFHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-3-4-8-14-13(17)15-12(2)11-16-9-6-5-7-10-16/h12H,3-11H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea?
1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea has a molecular weight of 257.45 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea is sourced from PubChem (CID 113224004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).