1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea

C12H25N3S — CID 103975349

IUPAC1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCC1(C)CCN(C)CC1
InChIInChI=1S/C12H25N3S/c1-10(2)14-11(16)13-9-12(3)5-7-15(4)8-6-12/h10H,5-9H2,1-4H3,(H2,13,14,16)
InChIKeyWQOXBUOOCVXTFX-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.59
Rot. Bonds3

About 1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea

1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea (PubChem CID 103975349) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea
PubChem CID103975349
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCC1(C)CCN(C)CC1
InChIInChI=1S/C12H25N3S/c1-10(2)14-11(16)13-9-12(3)5-7-15(4)8-6-12/h10H,5-9H2,1-4H3,(H2,13,14,16)
InChIKeyWQOXBUOOCVXTFX-UHFFFAOYSA-N
XLogP1.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 51.59
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-cyclohexyl-3-[(1,4-dimethylpiperidin-4-yl)methyl]thiourea
CID 103975342
2-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]propanamide
CID 107163376
3-[(1,4-dimethylpiperidin-4-yl)methylamino]butan-2-ol
CID 107163564
(2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid
CID 107164847
4-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylbutanamide
CID 107163980
(2S)-2-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylpentanamide
CID 107163870
3-[(1,4-dimethylpiperidin-4-yl)methyl]-1,1-dimethylurea
CID 103993093
3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid
CID 104889410
2-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-methylpentanamide
CID 107163906
(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 107164775
1-[(1-methylcyclopentyl)methyl]-3-(2-methylpropyl)thiourea
CID 115618766
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(prop-2-ynylamino)acetamide
CID 107163946

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea (CID 103975349) is 1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCC1(C)CCN(C)CC1.
What is the InChIKey of 1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea?
The InChIKey is WQOXBUOOCVXTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-10(2)14-11(16)13-9-12(3)5-7-15(4)8-6-12/h10H,5-9H2,1-4H3,(H2,13,14,16).
What are the key properties of 1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea?
1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea has a molecular weight of 243.42 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 103975349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).