2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine

C23H29N7S — CID 3071360

IUPAC2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCN(CC3=Cc4ccccc4SC3)CC2)n1
InChIInChI=1S/C23H29N7S/c1-3-9-24-21-26-22(25-10-4-2)28-23(27-21)30-13-11-29(12-14-30)16-18-15-19-7-5-6-8-20(19)31-17-18/h3-8,15H,1-2,9-14,16-17H2,(H2,24,25,26,27,28)
InChIKeyUNPBSKYSYFCXIW-UHFFFAOYSA-N
MW435.60 g/mol
LogP3.38
Rot. Bonds9

About 2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 3071360) has the molecular formula C23H29N7S and a molecular weight of 435.60 g/mol. Its IUPAC name is 2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID3071360
Molecular FormulaC23H29N7S
Molecular Weight435.60 g/mol
Exact Mass435.22
IUPAC Name2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCN(CC3=Cc4ccccc4SC3)CC2)n1
InChIInChI=1S/C23H29N7S/c1-3-9-24-21-26-22(25-10-4-2)28-23(27-21)30-13-11-29(12-14-30)16-18-15-19-7-5-6-8-20(19)31-17-18/h3-8,15H,1-2,9-14,16-17H2,(H2,24,25,26,27,28)
InChIKeyUNPBSKYSYFCXIW-UHFFFAOYSA-N
XLogP3.38
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine (CID 3071360) is 2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine is C=CCNc1nc(NCC=C)nc(N2CCN(CC3=Cc4ccccc4SC3)CC2)n1.
What is the InChIKey of 2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is UNPBSKYSYFCXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7S/c1-3-9-24-21-26-22(25-10-4-2)28-23(27-21)30-13-11-29(12-14-30)16-18-15-19-7-5-6-8-20(19)31-17-18/h3-8,15H,1-2,9-14,16-17H2,(H2,24,25,26,27,28).
What are the key properties of 2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 435.60 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3071360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).