1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

C14H14BrN3OS2 — CID 9176241

IUPAC1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2cc(Br)cs2)cc1
InChIInChI=1S/C14H14BrN3OS2/c1-19-12-4-2-10(3-5-12)7-16-14(20)18-17-8-13-6-11(15)9-21-13/h2-6,8-9H,7H2,1H3,(H2,16,18,20)/b17-8-
InChIKeyMZLCKVASDBKFPP-IUXPMGMMSA-N
MW384.32 g/mol
LogP3.52
Rot. Bonds5

About 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9176241) has the molecular formula C14H14BrN3OS2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9176241
Molecular FormulaC14H14BrN3OS2
Molecular Weight384.32 g/mol
Exact Mass382.98
IUPAC Name1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2cc(Br)cs2)cc1
InChIInChI=1S/C14H14BrN3OS2/c1-19-12-4-2-10(3-5-12)7-16-14(20)18-17-8-13-6-11(15)9-21-13/h2-6,8-9H,7H2,1H3,(H2,16,18,20)/b17-8-
InChIKeyMZLCKVASDBKFPP-IUXPMGMMSA-N
XLogP3.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.52
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

1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176236
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea
CID 9176344
1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
CID 919906
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176381
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 135784743
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9176284
1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181495
1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176421
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 9176276
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9393747

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9176241) is 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)N/N=C\c2cc(Br)cs2)cc1.
What is the InChIKey of 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is MZLCKVASDBKFPP-IUXPMGMMSA-N. The full InChI is InChI=1S/C14H14BrN3OS2/c1-19-12-4-2-10(3-5-12)7-16-14(20)18-17-8-13-6-11(15)9-21-13/h2-6,8-9H,7H2,1H3,(H2,16,18,20)/b17-8-.
What are the key properties of 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 384.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9176241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).