N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine

C12H18N4S — CID 79091151

IUPACN,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine
SMILESCCN(CC)c1ncc(CNn2cccc2)s1
InChIInChI=1S/C12H18N4S/c1-3-15(4-2)12-13-9-11(17-12)10-14-16-7-5-6-8-16/h5-9,14H,3-4,10H2,1-2H3
InChIKeyRTBHWBJMFYKWQD-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.53
Rot. Bonds6

About N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine

N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine (PubChem CID 79091151) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine
PubChem CID79091151
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC NameN,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine
SMILESCCN(CC)c1ncc(CNn2cccc2)s1
InChIInChI=1S/C12H18N4S/c1-3-15(4-2)12-13-9-11(17-12)10-14-16-7-5-6-8-16/h5-9,14H,3-4,10H2,1-2H3
InChIKeyRTBHWBJMFYKWQD-UHFFFAOYSA-N
XLogP2.53
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine?
The IUPAC name of N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine (CID 79091151) is N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine is CCN(CC)c1ncc(CNn2cccc2)s1.
What is the InChIKey of N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine?
The InChIKey is RTBHWBJMFYKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-3-15(4-2)12-13-9-11(17-12)10-14-16-7-5-6-8-16/h5-9,14H,3-4,10H2,1-2H3.
What are the key properties of N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine?
N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine has a molecular weight of 250.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-[(pyrrol-1-ylamino)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 79091151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).