1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea

C11H23N3S — CID 115602001

IUPAC1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCC1CCN(C)CC1
InChIInChI=1S/C11H23N3S/c1-3-6-12-11(15)13-9-10-4-7-14(2)8-5-10/h10H,3-9H2,1-2H3,(H2,12,13,15)
InChIKeyGTNUAYVINLLWJN-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.20
Rot. Bonds4

About 1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea

1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea (PubChem CID 115602001) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea
PubChem CID115602001
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCC1CCN(C)CC1
InChIInChI=1S/C11H23N3S/c1-3-6-12-11(15)13-9-10-4-7-14(2)8-5-10/h10H,3-9H2,1-2H3,(H2,12,13,15)
InChIKeyGTNUAYVINLLWJN-UHFFFAOYSA-N
XLogP1.20
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.20
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-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea
CID 116507549
1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea
CID 115594237
3-[(1-methylpiperidin-4-yl)methylamino]-N-propylpropanamide
CID 62659463
1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 62657369
N-[(1-methylpiperidin-4-yl)methyl]decan-1-amine
CID 62223084
1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
CID 115618335
1-[(2-methylcyclopropyl)methyl]-3-propylthiourea
CID 115583247
1-(3-cyclopropylpropyl)-3-propylthiourea
CID 115635620
1-(4-methylcyclohexyl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 63243077
N-[2-(1-methylpiperidin-4-yl)ethyl]propan-1-amine
CID 114515255
4-(ethylaminomethyl)-N-propylpiperidine-1-carboxamide
CID 80552356
1-(2-aminoethyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 117234697

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea?
The IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea (CID 115602001) is 1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea.
What is the SMILES notation for 1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea?
The canonical SMILES for 1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea is CCCNC(=S)NCC1CCN(C)CC1.
What is the InChIKey of 1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea?
The InChIKey is GTNUAYVINLLWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-3-6-12-11(15)13-9-10-4-7-14(2)8-5-10/h10H,3-9H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea?
1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea has a molecular weight of 229.39 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea is sourced from PubChem (CID 115602001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).