1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene

C16H22BrN3S2 — CID 142005744

IUPAC1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene
SMILESC=C(S)/C=C(\C)CCNC(=S)Nc1ccc(Br)cn1.C=CC
InChIInChI=1S/C13H16BrN3S2.C3H6/c1-9(7-10(2)18)5-6-15-13(19)17-12-4-3-11(14)8-16-12;1-3-2/h3-4,7-8,18H,2,5-6H2,1H3,(H2,15,16,17,19);3H,1H2,2H3/b9-7+;
InChIKeyIMXLDUGAANUQGB-BXTVWIJMSA-N
MW400.41 g/mol
LogP5.10
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene

1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene (PubChem CID 142005744) has the molecular formula C16H22BrN3S2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene
PubChem CID142005744
Molecular FormulaC16H22BrN3S2
Molecular Weight400.41 g/mol
Exact Mass399.04
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene
SMILESC=C(S)/C=C(\C)CCNC(=S)Nc1ccc(Br)cn1.C=CC
InChIInChI=1S/C13H16BrN3S2.C3H6/c1-9(7-10(2)18)5-6-15-13(19)17-12-4-3-11(14)8-16-12;1-3-2/h3-4,7-8,18H,2,5-6H2,1H3,(H2,15,16,17,19);3H,1H2,2H3/b9-7+;
InChIKeyIMXLDUGAANUQGB-BXTVWIJMSA-N
XLogP5.10
TPSA36.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene (CID 142005744) is 1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene is C=C(S)/C=C(\C)CCNC(=S)Nc1ccc(Br)cn1.C=CC.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene?
The InChIKey is IMXLDUGAANUQGB-BXTVWIJMSA-N. The full InChI is InChI=1S/C13H16BrN3S2.C3H6/c1-9(7-10(2)18)5-6-15-13(19)17-12-4-3-11(14)8-16-12;1-3-2/h3-4,7-8,18H,2,5-6H2,1H3,(H2,15,16,17,19);3H,1H2,2H3/b9-7+;.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene?
1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene has a molecular weight of 400.41 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[(3E)-3-methyl-5-sulfanylhexa-3,5-dienyl]thiourea;prop-1-ene is sourced from PubChem (CID 142005744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).