2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol

C14H17N5OS4 — CID 143077241

IUPAC2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol
SMILESCCNSc1scc(Nc2nsnc2NCc2ccc(C)s2)c1O
InChIInChI=1S/C14H17N5OS4/c1-3-16-23-14-11(20)10(7-21-14)17-13-12(18-24-19-13)15-6-9-5-4-8(2)22-9/h4-5,7,16,20H,3,6H2,1-2H3,(H,15,18)(H,17,19)
InChIKeyUNDSNBXAFLHTMF-UHFFFAOYSA-N
MW399.59 g/mol
LogP4.65
Rot. Bonds8

About 2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol

2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol (PubChem CID 143077241) has the molecular formula C14H17N5OS4 and a molecular weight of 399.59 g/mol. Its IUPAC name is 2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol.

Molecular Properties

Compound Name2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol
PubChem CID143077241
Molecular FormulaC14H17N5OS4
Molecular Weight399.59 g/mol
Exact Mass399.03
IUPAC Name2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol
SMILESCCNSc1scc(Nc2nsnc2NCc2ccc(C)s2)c1O
InChIInChI=1S/C14H17N5OS4/c1-3-16-23-14-11(20)10(7-21-14)17-13-12(18-24-19-13)15-6-9-5-4-8(2)22-9/h4-5,7,16,20H,3,6H2,1-2H3,(H,15,18)(H,17,19)
InChIKeyUNDSNBXAFLHTMF-UHFFFAOYSA-N
XLogP4.65
TPSA82.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfinamide
CID 143076789
2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol
CID 142883760
4-chloro-N-[(5-methylthiophen-2-yl)methyl]-1,2,5-thiadiazol-3-amine
CID 62057962
acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane
CID 142883759
N-[(5-methylthiophen-2-yl)methyl]pyridin-4-amine
CID 62057971
3,5-dichloro-2-N-ethyl-6-N-[(5-methylthiophen-2-yl)methyl]pyridine-2,6-diamine
CID 102757761
4-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazol-2-amine
CID 79399143
2-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28619767
6-N-methyl-4-N-[(5-methylthiophen-2-yl)methyl]-5-propylpyrimidine-4,6-diamine
CID 80818107
5-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 64982707
6-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-5-propylpyrimidin-4-amine
CID 80908255
3-chloro-N-[(5-methylthiophen-2-yl)methyl]pyrazin-2-amine
CID 62057964

Frequently Asked Questions

What is the IUPAC name of 2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol?
The IUPAC name of 2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol (CID 143077241) is 2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol.
What is the SMILES notation for 2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol?
The canonical SMILES for 2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol is CCNSc1scc(Nc2nsnc2NCc2ccc(C)s2)c1O.
What is the InChIKey of 2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol?
The InChIKey is UNDSNBXAFLHTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS4/c1-3-16-23-14-11(20)10(7-21-14)17-13-12(18-24-19-13)15-6-9-5-4-8(2)22-9/h4-5,7,16,20H,3,6H2,1-2H3,(H,15,18)(H,17,19).
What are the key properties of 2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol?
2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol has a molecular weight of 399.59 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylaminosulfanyl)-4-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol is sourced from PubChem (CID 143077241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).