3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine

C16H23N5S2 — CID 154410810

IUPAC3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine
SMILESNc1nsnc1NCCCSc1cccc(CN2CCCC2)c1
InChIInChI=1S/C16H23N5S2/c17-15-16(20-23-19-15)18-7-4-10-22-14-6-3-5-13(11-14)12-21-8-1-2-9-21/h3,5-6,11H,1-2,4,7-10,12H2,(H2,17,19)(H,18,20)
InChIKeyAVFWSRPBBZUMQK-UHFFFAOYSA-N
MW349.53 g/mol
LogP3.31
Rot. Bonds8

About 3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine

3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 154410810) has the molecular formula C16H23N5S2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID154410810
Molecular FormulaC16H23N5S2
Molecular Weight349.53 g/mol
Exact Mass349.14
IUPAC Name3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine
SMILESNc1nsnc1NCCCSc1cccc(CN2CCCC2)c1
InChIInChI=1S/C16H23N5S2/c17-15-16(20-23-19-15)18-7-4-10-22-14-6-3-5-13(11-14)12-21-8-1-2-9-21/h3,5-6,11H,1-2,4,7-10,12H2,(H2,17,19)(H,18,20)
InChIKeyAVFWSRPBBZUMQK-UHFFFAOYSA-N
XLogP3.31
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-N-[3-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]propyl]-1,2,5-thiadiazole-3,4-diamine
CID 13313699
3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine
CID 57095051
3-N-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
CID 13313697
3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine
CID 56974428
1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 154178373
3-(azepan-1-ylmethyl)aniline
CID 6484183
3-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-amine
CID 117311503
3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine
CID 57399370
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
CID 170828840
[3-(piperidin-1-ylmethyl)phenyl]methanethiol
CID 57304905
N-benzyl-3-(piperidin-1-ylmethyl)aniline
CID 59121183

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine (CID 154410810) is 3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine is Nc1nsnc1NCCCSc1cccc(CN2CCCC2)c1.
What is the InChIKey of 3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is AVFWSRPBBZUMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S2/c17-15-16(20-23-19-15)18-7-4-10-22-14-6-3-5-13(11-14)12-21-8-1-2-9-21/h3,5-6,11H,1-2,4,7-10,12H2,(H2,17,19)(H,18,20).
What are the key properties of 3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine?
3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 349.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfanylpropyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 154410810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).