1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea

C16H34N6S — CID 54018547

IUPAC1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea
SMILESCCN(CC)CCCNC(=S)N/C(N)=N/CCN1CCCCC1
InChIInChI=1S/C16H34N6S/c1-3-21(4-2)13-8-9-19-16(23)20-15(17)18-10-14-22-11-6-5-7-12-22/h3-14H2,1-2H3,(H4,17,18,19,20,23)
InChIKeyKXHRALRWDDTICQ-UHFFFAOYSA-N
MW342.56 g/mol
LogP0.98
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea

1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea (PubChem CID 54018547) has the molecular formula C16H34N6S and a molecular weight of 342.56 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea
PubChem CID54018547
Molecular FormulaC16H34N6S
Molecular Weight342.56 g/mol
Exact Mass342.26
IUPAC Name1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea
SMILESCCN(CC)CCCNC(=S)N/C(N)=N/CCN1CCCCC1
InChIInChI=1S/C16H34N6S/c1-3-21(4-2)13-8-9-19-16(23)20-15(17)18-10-14-22-11-6-5-7-12-22/h3-14H2,1-2H3,(H4,17,18,19,20,23)
InChIKeyKXHRALRWDDTICQ-UHFFFAOYSA-N
XLogP0.98
TPSA68.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 62363121
1-butyl-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809695
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
CID 111057000
1-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 62991555
N-[3-(diethylamino)propyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517232
1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea
CID 2825027
N,N-diethyl-2-piperidin-1-ylethanamine;ethane
CID 176694882
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
1-[3-(azepan-1-yl)propyl]-2-methylguanidine
CID 110913648
N'-[3-(diethylamino)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111025415
1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110998052

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea (CID 54018547) is 1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea is CCN(CC)CCCNC(=S)N/C(N)=N/CCN1CCCCC1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea?
The InChIKey is KXHRALRWDDTICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N6S/c1-3-21(4-2)13-8-9-19-16(23)20-15(17)18-10-14-22-11-6-5-7-12-22/h3-14H2,1-2H3,(H4,17,18,19,20,23).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea?
1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea has a molecular weight of 342.56 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[N'-(2-piperidin-1-ylethyl)carbamimidoyl]thiourea is sourced from PubChem (CID 54018547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).