3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide

C15H16Br2N6O2S — CID 4501921

IUPAC3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCCCn1nnnc1NC(=S)NC(=O)C=Cc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C15H16Br2N6O2S/c1-3-6-23-14(20-21-22-23)19-15(26)18-12(24)5-4-9-7-10(16)8-11(17)13(9)25-2/h4-5,7-8H,3,6H2,1-2H3,(H2,18,19,20,22,24,26)
InChIKeyLWLUHSHCGSVJPB-UHFFFAOYSA-N
MW504.21 g/mol
LogP3.14
Rot. Bonds6

About 3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide

3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide (PubChem CID 4501921) has the molecular formula C15H16Br2N6O2S and a molecular weight of 504.21 g/mol. Its IUPAC name is 3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
PubChem CID4501921
Molecular FormulaC15H16Br2N6O2S
Molecular Weight504.21 g/mol
Exact Mass501.94
IUPAC Name3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCCCn1nnnc1NC(=S)NC(=O)C=Cc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C15H16Br2N6O2S/c1-3-6-23-14(20-21-22-23)19-15(26)18-12(24)5-4-9-7-10(16)8-11(17)13(9)25-2/h4-5,7-8H,3,6H2,1-2H3,(H2,18,19,20,22,24,26)
InChIKeyLWLUHSHCGSVJPB-UHFFFAOYSA-N
XLogP3.14
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.21
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 5090207
(E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
CID 6384588
5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
CID 4500954
3-bromo-4-methoxy-N-(1-propyltetrazol-5-yl)benzamide
CID 960223
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
4-methyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 960237
5-bromo-2-methoxy-N-(1-propyltetrazol-5-yl)benzamide
CID 892036
2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 960258
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17361653
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 4632260
3-(3,5-dibromo-2-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 3632824

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide (CID 4501921) is 3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide is CCCn1nnnc1NC(=S)NC(=O)C=Cc1cc(Br)cc(Br)c1OC.
What is the InChIKey of 3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The InChIKey is LWLUHSHCGSVJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N6O2S/c1-3-6-23-14(20-21-22-23)19-15(26)18-12(24)5-4-9-7-10(16)8-11(17)13(9)25-2/h4-5,7-8H,3,6H2,1-2H3,(H2,18,19,20,22,24,26).
What are the key properties of 3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide has a molecular weight of 504.21 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4501921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).