[(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea

C13H17BrN4S — CID 168536273

IUPAC[(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(Br)cc1N1CCCCC1
InChIInChI=1S/C13H17BrN4S/c14-11-5-4-10(9-16-17-13(15)19)12(8-11)18-6-2-1-3-7-18/h4-5,8-9H,1-3,6-7H2,(H3,15,17,19)
InChIKeyMQZDKECRYSMHNT-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.61
Rot. Bonds3

About [(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea

[(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea (PubChem CID 168536273) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is [(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea
PubChem CID168536273
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name[(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(Br)cc1N1CCCCC1
InChIInChI=1S/C13H17BrN4S/c14-11-5-4-10(9-16-17-13(15)19)12(8-11)18-6-2-1-3-7-18/h4-5,8-9H,1-3,6-7H2,(H3,15,17,19)
InChIKeyMQZDKECRYSMHNT-UHFFFAOYSA-N
XLogP2.61
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3375039
O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
CID 168536367
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
(4-bromo-2-morpholin-4-ylphenyl)methylidenehydrazine
CID 168529961
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183
[(2-bromo-5-hydroxyphenyl)methylideneamino]thiourea
CID 168534135
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168535095
[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea
CID 91055518

Frequently Asked Questions

What is the IUPAC name of [(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea (CID 168536273) is [(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc(Br)cc1N1CCCCC1.
What is the InChIKey of [(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea?
The InChIKey is MQZDKECRYSMHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c14-11-5-4-10(9-16-17-13(15)19)12(8-11)18-6-2-1-3-7-18/h4-5,8-9H,1-3,6-7H2,(H3,15,17,19).
What are the key properties of [(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea?
[(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea has a molecular weight of 341.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).