(E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide

C16H18N8O4S — CID 17334740

IUPAC(E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
SMILESCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N8O4S/c1-22-20-15(19-21-22)18-16(29)17-14(25)5-3-11-2-4-12(13(10-11)24(26)27)23-6-8-28-9-7-23/h2-5,10H,6-9H2,1H3,(H2,17,18,20,25,29)/b5-3+
InChIKeyJDIYCDZADXGUGS-HWKANZROSA-N
MW418.44 g/mol
LogP0.48
Rot. Bonds5

About (E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide

(E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide (PubChem CID 17334740) has the molecular formula C16H18N8O4S and a molecular weight of 418.44 g/mol. Its IUPAC name is (E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
PubChem CID17334740
Molecular FormulaC16H18N8O4S
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC Name(E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
SMILESCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N8O4S/c1-22-20-15(19-21-22)18-16(29)17-14(25)5-3-11-2-4-12(13(10-11)24(26)27)23-6-8-28-9-7-23/h2-5,10H,6-9H2,1H3,(H2,17,18,20,25,29)/b5-3+
InChIKeyJDIYCDZADXGUGS-HWKANZROSA-N
XLogP0.48
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
CID 17334742
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953418
N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 953461
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17334703
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide (CID 17334740) is (E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide is Cn1nnc(NC(=S)NC(=O)/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of (E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide?
The InChIKey is JDIYCDZADXGUGS-HWKANZROSA-N. The full InChI is InChI=1S/C16H18N8O4S/c1-22-20-15(19-21-22)18-16(29)17-14(25)5-3-11-2-4-12(13(10-11)24(26)27)23-6-8-28-9-7-23/h2-5,10H,6-9H2,1H3,(H2,17,18,20,25,29)/b5-3+.
What are the key properties of (E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide?
(E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide has a molecular weight of 418.44 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17334740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).