(1-ethylpiperidin-1-ium-1-yl)thiourea

C8H18N3S+ — CID 18537278

IUPAC(1-ethylpiperidin-1-ium-1-yl)thiourea
SMILESCC[N+]1(NC(N)=S)CCCCC1
InChIInChI=1S/C8H17N3S/c1-2-11(10-8(9)12)6-4-3-5-7-11/h2-7H2,1H3,(H2-,9,10,12)/p+1
InChIKeyQRPFBKOXGINBAQ-UHFFFAOYSA-O
MW188.32 g/mol
LogP0.76
Rot. Bonds2

About (1-ethylpiperidin-1-ium-1-yl)thiourea

(1-ethylpiperidin-1-ium-1-yl)thiourea (PubChem CID 18537278) has the molecular formula C8H18N3S+ and a molecular weight of 188.32 g/mol. Its IUPAC name is (1-ethylpiperidin-1-ium-1-yl)thiourea.

Molecular Properties

Compound Name(1-ethylpiperidin-1-ium-1-yl)thiourea
PubChem CID18537278
Molecular FormulaC8H18N3S+
Molecular Weight188.32 g/mol
Exact Mass188.12
IUPAC Name(1-ethylpiperidin-1-ium-1-yl)thiourea
SMILESCC[N+]1(NC(N)=S)CCCCC1
InChIInChI=1S/C8H17N3S/c1-2-11(10-8(9)12)6-4-3-5-7-11/h2-7H2,1H3,(H2-,9,10,12)/p+1
InChIKeyQRPFBKOXGINBAQ-UHFFFAOYSA-O
XLogP0.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Piperidin-1-yl)thiourea
CID 12106605
N-(Piperidin-1-yl)hydrazinecarbothioamide
CID 40468289
Piperidinothiosemicarbazide
CID 119097594
(2,2-Dimethylpiperidin-1-yl)thiourea
CID 18432145
1,1-Dimethyl-3-piperidin-1-ylthiourea
CID 88010703
(2-Ethylpiperidin-1-yl)thiourea
CID 88131583
1,3-Di(piperidin-1-yl)thiourea
CID 95931545
(Dipentylamino)thiourea
CID 118437494
(Dipentylamino)thiourea;thiourea
CID 118437524
(2-Piperidin-1-ylethylamino)thiourea
CID 140510618
(3,3-Dimethylpiperidin-1-yl)thiourea
CID 141863524
1-Butylpiperidine;1,2-dihydrotetrazole-5-thione
CID 174749959

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-1-ium-1-yl)thiourea?
The IUPAC name of (1-ethylpiperidin-1-ium-1-yl)thiourea (CID 18537278) is (1-ethylpiperidin-1-ium-1-yl)thiourea.
What is the SMILES notation for (1-ethylpiperidin-1-ium-1-yl)thiourea?
The canonical SMILES for (1-ethylpiperidin-1-ium-1-yl)thiourea is CC[N+]1(NC(N)=S)CCCCC1.
What is the InChIKey of (1-ethylpiperidin-1-ium-1-yl)thiourea?
The InChIKey is QRPFBKOXGINBAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N3S/c1-2-11(10-8(9)12)6-4-3-5-7-11/h2-7H2,1H3,(H2-,9,10,12)/p+1.
What are the key properties of (1-ethylpiperidin-1-ium-1-yl)thiourea?
(1-ethylpiperidin-1-ium-1-yl)thiourea has a molecular weight of 188.32 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-1-ium-1-yl)thiourea is sourced from PubChem (CID 18537278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).