1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea

C16H14F2N4O4S — CID 7934376

IUPAC1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCOc1cc(/C=N\NC(=S)Nc2ccccc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C16H14F2N4O4S/c1-25-14-8-10(6-7-13(14)26-15(17)18)9-19-21-16(27)20-11-4-2-3-5-12(11)22(23)24/h2-9,15H,1H3,(H2,20,21,27)/b19-9-
InChIKeyPXMAKDLWYQPTGT-OCKHKDLRSA-N
MW396.38 g/mol
LogP3.53
Rot. Bonds7

About 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea

1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea (PubChem CID 7934376) has the molecular formula C16H14F2N4O4S and a molecular weight of 396.38 g/mol. Its IUPAC name is 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea
PubChem CID7934376
Molecular FormulaC16H14F2N4O4S
Molecular Weight396.38 g/mol
Exact Mass396.07
IUPAC Name1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCOc1cc(/C=N\NC(=S)Nc2ccccc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C16H14F2N4O4S/c1-25-14-8-10(6-7-13(14)26-15(17)18)9-19-21-16(27)20-11-4-2-3-5-12(11)22(23)24/h2-9,15H,1H3,(H2,20,21,27)/b19-9-
InChIKeyPXMAKDLWYQPTGT-OCKHKDLRSA-N
XLogP3.53
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

1-(2-nitrophenyl)-3-[[(Z)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea
CID 135433256
1-[(3-Hydroxy-4-methoxy-benzylidene)amino]-3-(2-nitrophenyl)thiourea
CID 9675583
1-[[(E)-(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-(2-nitrophenyl)thiourea
CID 135433243
1-[(3,4-Dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 2725195
1-[(3-Ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 5194536
3,4-Dimethoxybenzaldehyde N-phenylthiosemicarbazone
CID 7636941
[4-[[(4-Fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate
CID 2725362
[4-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate
CID 5881991
3,4-dimethoxybenzaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 9616464
3,4-dimethoxybenzaldehyde N-(4-methoxyphenyl)thiosemicarbazone
CID 9629751
Nsc213885
CID 5421832
3,4-Dimethoxybenzaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 6875569

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea (CID 7934376) is 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea is COc1cc(/C=N\NC(=S)Nc2ccccc2[N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea?
The InChIKey is PXMAKDLWYQPTGT-OCKHKDLRSA-N. The full InChI is InChI=1S/C16H14F2N4O4S/c1-25-14-8-10(6-7-13(14)26-15(17)18)9-19-21-16(27)20-11-4-2-3-5-12(11)22(23)24/h2-9,15H,1H3,(H2,20,21,27)/b19-9-.
What are the key properties of 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea?
1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea has a molecular weight of 396.38 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 7934376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).