1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea

C12H13F2N3OS — CID 6186411

IUPAC1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2N3OS/c1-2-7-15-12(19)17-16-8-9-3-5-10(6-4-9)18-11(13)14/h2-6,8,11H,1,7H2,(H2,15,17,19)/b16-8-
InChIKeyRIXSMWKLCCIGSL-PXNMLYILSA-N
MW285.32 g/mol
LogP2.27
Rot. Bonds6

About 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea

1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6186411) has the molecular formula C12H13F2N3OS and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID6186411
Molecular FormulaC12H13F2N3OS
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2N3OS/c1-2-7-15-12(19)17-16-8-9-3-5-10(6-4-9)18-11(13)14/h2-6,8,11H,1,7H2,(H2,15,17,19)/b16-8-
InChIKeyRIXSMWKLCCIGSL-PXNMLYILSA-N
XLogP2.27
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3646609
[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4109631
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3600963
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
CID 126378381
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6163817
1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110341327
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6255067
1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135731072
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 6186411) is 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C\c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is RIXSMWKLCCIGSL-PXNMLYILSA-N. The full InChI is InChI=1S/C12H13F2N3OS/c1-2-7-15-12(19)17-16-8-9-3-5-10(6-4-9)18-11(13)14/h2-6,8,11H,1,7H2,(H2,15,17,19)/b16-8-.
What are the key properties of 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 285.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6186411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).