1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

C19H17F3N4O4S — CID 6090957

IUPAC1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H17F3N4O4S/c1-3-8-23-18(31)25-24-11-12-4-6-16(17(9-12)29-2)30-15-7-5-13(19(20,21)22)10-14(15)26(27)28/h3-7,9-11H,1,8H2,2H3,(H2,23,25,31)/b24-11-
InChIKeyTZPHVWJWTBWTRC-MYKKPKGFSA-N
MW454.43 g/mol
LogP4.40
Rot. Bonds8

About 1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6090957) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is 1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID6090957
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H17F3N4O4S/c1-3-8-23-18(31)25-24-11-12-4-6-16(17(9-12)29-2)30-15-7-5-13(19(20,21)22)10-14(15)26(27)28/h3-7,9-11H,1,8H2,2H3,(H2,23,25,31)/b24-11-
InChIKeyTZPHVWJWTBWTRC-MYKKPKGFSA-N
XLogP4.40
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 6090957) is 1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is TZPHVWJWTBWTRC-MYKKPKGFSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c1-3-8-23-18(31)25-24-11-12-4-6-16(17(9-12)29-2)30-15-7-5-13(19(20,21)22)10-14(15)26(27)28/h3-7,9-11H,1,8H2,2H3,(H2,23,25,31)/b24-11-.
What are the key properties of 1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 454.43 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6090957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).