1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea

C18H25N5O2S2 — CID 90305616

IUPAC1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NCCCCCNCc2ccccn2)cc1
InChIInChI=1S/C18H25N5O2S2/c19-27(24,25)17-9-7-15(8-10-17)23-18(26)22-13-4-1-3-11-20-14-16-6-2-5-12-21-16/h2,5-10,12,20H,1,3-4,11,13-14H2,(H2,19,24,25)(H2,22,23,26)
InChIKeyRZSQNSMFZCEJGA-UHFFFAOYSA-N
MW407.57 g/mol
LogP1.98
Rot. Bonds10

About 1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea

1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 90305616) has the molecular formula C18H25N5O2S2 and a molecular weight of 407.57 g/mol. Its IUPAC name is 1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID90305616
Molecular FormulaC18H25N5O2S2
Molecular Weight407.57 g/mol
Exact Mass407.14
IUPAC Name1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NCCCCCNCc2ccccn2)cc1
InChIInChI=1S/C18H25N5O2S2/c19-27(24,25)17-9-7-15(8-10-17)23-18(26)22-13-4-1-3-11-20-14-16-6-2-5-12-21-16/h2,5-10,12,20H,1,3-4,11,13-14H2,(H2,19,24,25)(H2,22,23,26)
InChIKeyRZSQNSMFZCEJGA-UHFFFAOYSA-N
XLogP1.98
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
4-pyridin-2-yl-N-(pyridin-2-ylmethyl)butan-1-amine
CID 158855450
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
CID 19649416
2-bromo-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide
CID 9414471
1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 886442
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]oxamide
CID 71676617

Frequently Asked Questions

What is the IUPAC name of 1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea (CID 90305616) is 1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)NCCCCCNCc2ccccn2)cc1.
What is the InChIKey of 1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is RZSQNSMFZCEJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S2/c19-27(24,25)17-9-7-15(8-10-17)23-18(26)22-13-4-1-3-11-20-14-16-6-2-5-12-21-16/h2,5-10,12,20H,1,3-4,11,13-14H2,(H2,19,24,25)(H2,22,23,26).
What are the key properties of 1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea?
1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 407.57 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 90305616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).