1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea

C19H18N6S — CID 6406871

IUPAC1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C19H18N6S/c1-2-13-20-19(26)25-24-18-21-16(14-9-5-3-6-10-14)17(22-23-18)15-11-7-4-8-12-15/h2-12H,1,13H2,(H2,20,25,26)(H,21,23,24)
InChIKeyCTJKCQVAHHIFKV-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.18
Rot. Bonds6

About 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea

1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea (PubChem CID 6406871) has the molecular formula C19H18N6S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea
PubChem CID6406871
Molecular FormulaC19H18N6S
Molecular Weight362.46 g/mol
Exact Mass362.13
IUPAC Name1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C19H18N6S/c1-2-13-20-19(26)25-24-18-21-16(14-9-5-3-6-10-14)17(22-23-18)15-11-7-4-8-12-15/h2-12H,1,13H2,(H2,20,25,26)(H,21,23,24)
InChIKeyCTJKCQVAHHIFKV-UHFFFAOYSA-N
XLogP3.18
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea (CID 6406871) is 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea?
The InChIKey is CTJKCQVAHHIFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6S/c1-2-13-20-19(26)25-24-18-21-16(14-9-5-3-6-10-14)17(22-23-18)15-11-7-4-8-12-15/h2-12H,1,13H2,(H2,20,25,26)(H,21,23,24).
What are the key properties of 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea?
1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea has a molecular weight of 362.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6406871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).