1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea

C11H12BrN3S — CID 7695022

IUPAC1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C11H12BrN3S/c1-2-6-13-11(16)15-14-8-9-4-3-5-10(12)7-9/h2-5,7-8H,1,6H2,(H2,13,15,16)/b14-8+
InChIKeyFPMBYMVRSXYZBB-RIYZIHGNSA-N
MW298.21 g/mol
LogP2.43
Rot. Bonds4

About 1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 7695022) has the molecular formula C11H12BrN3S and a molecular weight of 298.21 g/mol. Its IUPAC name is 1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID7695022
Molecular FormulaC11H12BrN3S
Molecular Weight298.21 g/mol
Exact Mass296.99
IUPAC Name1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C11H12BrN3S/c1-2-6-13-11(16)15-14-8-9-4-3-5-10(12)7-9/h2-5,7-8H,1,6H2,(H2,13,15,16)/b14-8+
InChIKeyFPMBYMVRSXYZBB-RIYZIHGNSA-N
XLogP2.43
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide
CID 5339201
1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 5130912
1-[(3-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 123276505
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135731072
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6163817
4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
1-[(3-bromophenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
CID 75087413

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea (CID 7695022) is 1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1cccc(Br)c1.
What is the InChIKey of 1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is FPMBYMVRSXYZBB-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H12BrN3S/c1-2-6-13-11(16)15-14-8-9-4-3-5-10(12)7-9/h2-5,7-8H,1,6H2,(H2,13,15,16)/b14-8+.
What are the key properties of 1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 298.21 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 7695022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).