1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea

C15H11ClFN3O2S — CID 9145688

IUPAC1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C\c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C15H11ClFN3O2S/c16-12-5-9(6-13-14(12)22-8-21-13)7-18-20-15(23)19-11-3-1-10(17)2-4-11/h1-7H,8H2,(H2,19,20,23)/b18-7-
InChIKeyMIMBVPLSDISJSD-WSVATBPTSA-N
MW351.79 g/mol
LogP3.53
Rot. Bonds3

About 1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea

1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea (PubChem CID 9145688) has the molecular formula C15H11ClFN3O2S and a molecular weight of 351.79 g/mol. Its IUPAC name is 1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
PubChem CID9145688
Molecular FormulaC15H11ClFN3O2S
Molecular Weight351.79 g/mol
Exact Mass351.02
IUPAC Name1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C\c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C15H11ClFN3O2S/c16-12-5-9(6-13-14(12)22-8-21-13)7-18-20-15(23)19-11-3-1-10(17)2-4-11/h1-7H,8H2,(H2,19,20,23)/b18-7-
InChIKeyMIMBVPLSDISJSD-WSVATBPTSA-N
XLogP3.53
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-fluoroaniline
CID 9143088
1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9147478
1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide
CID 9154143
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 9148154
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea
CID 5424582
1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
CID 56971231
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9142358
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline
CID 9211300

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea (CID 9145688) is 1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)N/N=C\c2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of 1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is MIMBVPLSDISJSD-WSVATBPTSA-N. The full InChI is InChI=1S/C15H11ClFN3O2S/c16-12-5-9(6-13-14(12)22-8-21-13)7-18-20-15(23)19-11-3-1-10(17)2-4-11/h1-7H,8H2,(H2,19,20,23)/b18-7-.
What are the key properties of 1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea?
1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 351.79 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9145688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).