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

C18H22N8O4S — CID 17334742

IUPAC(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H22N8O4S/c1-2-7-25-22-17(21-23-25)20-18(31)19-16(27)6-4-13-3-5-14(15(12-13)26(28)29)24-8-10-30-11-9-24/h3-6,12H,2,7-11H2,1H3,(H2,19,20,22,27,31)/b6-4+
InChIKeyVPRDUTWYVZBVKC-GQCTYLIASA-N
MW446.49 g/mol
LogP1.35
Rot. Bonds7

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

(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide (PubChem CID 17334742) has the molecular formula C18H22N8O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
PubChem CID17334742
Molecular FormulaC18H22N8O4S
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H22N8O4S/c1-2-7-25-22-17(21-23-25)20-18(31)19-16(27)6-4-13-3-5-14(15(12-13)26(28)29)24-8-10-30-11-9-24/h3-6,12H,2,7-11H2,1H3,(H2,19,20,22,27,31)/b6-4+
InChIKeyVPRDUTWYVZBVKC-GQCTYLIASA-N
XLogP1.35
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.35
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)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
CID 17334740
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17334703
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
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
(E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17334434
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221
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
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-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953418
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide (CID 17334742) is (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide is CCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The InChIKey is VPRDUTWYVZBVKC-GQCTYLIASA-N. The full InChI is InChI=1S/C18H22N8O4S/c1-2-7-25-22-17(21-23-25)20-18(31)19-16(27)6-4-13-3-5-14(15(12-13)26(28)29)24-8-10-30-11-9-24/h3-6,12H,2,7-11H2,1H3,(H2,19,20,22,27,31)/b6-4+.
What are the key properties of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide has a molecular weight of 446.49 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17334742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).