[(4-bromonaphthalen-2-yl)methylideneamino]thiourea

C12H10BrN3S — CID 168535998

IUPAC[(4-bromonaphthalen-2-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Br)c2ccccc2c1
InChIInChI=1S/C12H10BrN3S/c13-11-6-8(7-15-16-12(14)17)5-9-3-1-2-4-10(9)11/h1-7H,(H3,14,16,17)
InChIKeyDFPSPUNBZGREAW-UHFFFAOYSA-N
MW308.20 g/mol
LogP2.77
Rot. Bonds2

About [(4-bromonaphthalen-2-yl)methylideneamino]thiourea

[(4-bromonaphthalen-2-yl)methylideneamino]thiourea (PubChem CID 168535998) has the molecular formula C12H10BrN3S and a molecular weight of 308.20 g/mol. Its IUPAC name is [(4-bromonaphthalen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-bromonaphthalen-2-yl)methylideneamino]thiourea
PubChem CID168535998
Molecular FormulaC12H10BrN3S
Molecular Weight308.20 g/mol
Exact Mass306.98
IUPAC Name[(4-bromonaphthalen-2-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Br)c2ccccc2c1
InChIInChI=1S/C12H10BrN3S/c13-11-6-8(7-15-16-12(14)17)5-9-3-1-2-4-10(9)11/h1-7H,(H3,14,16,17)
InChIKeyDFPSPUNBZGREAW-UHFFFAOYSA-N
XLogP2.77
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(anthracen-9-ylmethylideneamino)thiourea
CID 668113
[(3-bromo-4-iodophenyl)methylideneamino]thiourea
CID 168536440
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(Z)-(5-bromonaphthalen-2-yl)methylideneamino]urea
CID 6298566
[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6872608
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[(E)-acridin-9-ylmethylideneamino]thiourea
CID 127261622
(acridin-9-ylmethylideneamino)thiourea
CID 71356820
[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea
CID 168535061
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865

Frequently Asked Questions

What is the IUPAC name of [(4-bromonaphthalen-2-yl)methylideneamino]thiourea?
The IUPAC name of [(4-bromonaphthalen-2-yl)methylideneamino]thiourea (CID 168535998) is [(4-bromonaphthalen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(4-bromonaphthalen-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(4-bromonaphthalen-2-yl)methylideneamino]thiourea is NC(=S)NN=Cc1cc(Br)c2ccccc2c1.
What is the InChIKey of [(4-bromonaphthalen-2-yl)methylideneamino]thiourea?
The InChIKey is DFPSPUNBZGREAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S/c13-11-6-8(7-15-16-12(14)17)5-9-3-1-2-4-10(9)11/h1-7H,(H3,14,16,17).
What are the key properties of [(4-bromonaphthalen-2-yl)methylideneamino]thiourea?
[(4-bromonaphthalen-2-yl)methylideneamino]thiourea has a molecular weight of 308.20 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromonaphthalen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 168535998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).