N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine

C16H22N4S2 — CID 122133959

IUPACN,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine
SMILESCc1ncc(CN(C)CC#CCN(C)Cc2cnc(C)s2)s1
InChIInChI=1S/C16H22N4S2/c1-13-17-9-15(21-13)11-19(3)7-5-6-8-20(4)12-16-10-18-14(2)22-16/h9-10H,7-8,11-12H2,1-4H3
InChIKeyFRVUHKJNGLFOSK-UHFFFAOYSA-N
MW334.51 g/mol
LogP2.78
Rot. Bonds6

About N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine

N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine (PubChem CID 122133959) has the molecular formula C16H22N4S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine
PubChem CID122133959
Molecular FormulaC16H22N4S2
Molecular Weight334.51 g/mol
Exact Mass334.13
IUPAC NameN,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine
SMILESCc1ncc(CN(C)CC#CCN(C)Cc2cnc(C)s2)s1
InChIInChI=1S/C16H22N4S2/c1-13-17-9-15(21-13)11-19(3)7-5-6-8-20(4)12-16-10-18-14(2)22-16/h9-10H,7-8,11-12H2,1-4H3
InChIKeyFRVUHKJNGLFOSK-UHFFFAOYSA-N
XLogP2.78
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine?
The IUPAC name of N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine (CID 122133959) is N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine.
What is the SMILES notation for N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine?
The canonical SMILES for N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine is Cc1ncc(CN(C)CC#CCN(C)Cc2cnc(C)s2)s1.
What is the InChIKey of N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine?
The InChIKey is FRVUHKJNGLFOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S2/c1-13-17-9-15(21-13)11-19(3)7-5-6-8-20(4)12-16-10-18-14(2)22-16/h9-10H,7-8,11-12H2,1-4H3.
What are the key properties of N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine?
N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine has a molecular weight of 334.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N,N'-bis[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-yne-1,4-diamine is sourced from PubChem (CID 122133959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).