3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

C16H25N5OS2 — CID 56994947

IUPAC3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2NCC2CC2)o1
InChIInChI=1S/C16H25N5OS2/c1-21(2)10-13-5-6-14(22-13)11-23-8-7-17-15-16(20-24-19-15)18-9-12-3-4-12/h5-6,12H,3-4,7-11H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyPDNXXNDAGKKQQK-UHFFFAOYSA-N
MW367.54 g/mol
LogP3.36
Rot. Bonds11

About 3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 56994947) has the molecular formula C16H25N5OS2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID56994947
Molecular FormulaC16H25N5OS2
Molecular Weight367.54 g/mol
Exact Mass367.15
IUPAC Name3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2NCC2CC2)o1
InChIInChI=1S/C16H25N5OS2/c1-21(2)10-13-5-6-14(22-13)11-23-8-7-17-15-16(20-24-19-15)18-9-12-3-4-12/h5-6,12H,3-4,7-11H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyPDNXXNDAGKKQQK-UHFFFAOYSA-N
XLogP3.36
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (CID 56994947) is 3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is CN(C)Cc1ccc(CSCCNc2nsnc2NCC2CC2)o1.
What is the InChIKey of 3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is PDNXXNDAGKKQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS2/c1-21(2)10-13-5-6-14(22-13)11-23-8-7-17-15-16(20-24-19-15)18-9-12-3-4-12/h5-6,12H,3-4,7-11H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of 3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 367.54 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclopropylmethyl)-4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 56994947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).