1-[(4-bromophenyl)methylideneamino]-3-butylthiourea

C12H16BrN3S — CID 5149307

IUPAC1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
SMILESCCCCNC(=S)NN=Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3S/c1-2-3-8-14-12(17)16-15-9-10-4-6-11(13)7-5-10/h4-7,9H,2-3,8H2,1H3,(H2,14,16,17)
InChIKeyDOTBKUDEYUEVSB-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.05
Rot. Bonds5

About 1-[(4-bromophenyl)methylideneamino]-3-butylthiourea

1-[(4-bromophenyl)methylideneamino]-3-butylthiourea (PubChem CID 5149307) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylideneamino]-3-butylthiourea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
PubChem CID5149307
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
SMILESCCCCNC(=S)NN=Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3S/c1-2-3-8-14-12(17)16-15-9-10-4-6-11(13)7-5-10/h4-7,9H,2-3,8H2,1H3,(H2,14,16,17)
InChIKeyDOTBKUDEYUEVSB-UHFFFAOYSA-N
XLogP3.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
CID 3978201
N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 3893705
1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216342
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135731095
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylideneamino]-3-butylthiourea?
The IUPAC name of 1-[(4-bromophenyl)methylideneamino]-3-butylthiourea (CID 5149307) is 1-[(4-bromophenyl)methylideneamino]-3-butylthiourea.
What is the SMILES notation for 1-[(4-bromophenyl)methylideneamino]-3-butylthiourea?
The canonical SMILES for 1-[(4-bromophenyl)methylideneamino]-3-butylthiourea is CCCCNC(=S)NN=Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methylideneamino]-3-butylthiourea?
The InChIKey is DOTBKUDEYUEVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-2-3-8-14-12(17)16-15-9-10-4-6-11(13)7-5-10/h4-7,9H,2-3,8H2,1H3,(H2,14,16,17).
What are the key properties of 1-[(4-bromophenyl)methylideneamino]-3-butylthiourea?
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea has a molecular weight of 314.25 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylideneamino]-3-butylthiourea is sourced from PubChem (CID 5149307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).