[(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea

C10H7Br3N4S — CID 135452510

IUPAC[(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1[nH]c2cc(Br)c(Br)cc2c1Br
InChIInChI=1S/C10H7Br3N4S/c11-5-1-4-7(2-6(5)12)16-8(9(4)13)3-15-17-10(14)18/h1-3,16H,(H3,14,17,18)/b15-3+
InChIKeyRMYBEELVXFSWLN-CRKCGEKBSA-N
MW454.97 g/mol
LogP3.62
Rot. Bonds2

About [(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea

[(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea (PubChem CID 135452510) has the molecular formula C10H7Br3N4S and a molecular weight of 454.97 g/mol. Its IUPAC name is [(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea
PubChem CID135452510
Molecular FormulaC10H7Br3N4S
Molecular Weight454.97 g/mol
Exact Mass451.79
IUPAC Name[(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1[nH]c2cc(Br)c(Br)cc2c1Br
InChIInChI=1S/C10H7Br3N4S/c11-5-1-4-7(2-6(5)12)16-8(9(4)13)3-15-17-10(14)18/h1-3,16H,(H3,14,17,18)/b15-3+
InChIKeyRMYBEELVXFSWLN-CRKCGEKBSA-N
XLogP3.62
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 53.62
H-Bond Donors ≤ 53
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

[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea
CID 3960536
[(2-bromo-5-hydroxyphenyl)methylideneamino]thiourea
CID 168534135
[(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea
CID 139226565
[(4-bromonaphthalen-2-yl)methylideneamino]thiourea
CID 168535998
[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea
CID 168536107
[(3-bromo-4-iodophenyl)methylideneamino]thiourea
CID 168536440
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea
CID 71437869
[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea
CID 135455411

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea (CID 135452510) is [(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1[nH]c2cc(Br)c(Br)cc2c1Br.
What is the InChIKey of [(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea?
The InChIKey is RMYBEELVXFSWLN-CRKCGEKBSA-N. The full InChI is InChI=1S/C10H7Br3N4S/c11-5-1-4-7(2-6(5)12)16-8(9(4)13)3-15-17-10(14)18/h1-3,16H,(H3,14,17,18)/b15-3+.
What are the key properties of [(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea?
[(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea has a molecular weight of 454.97 g/mol, XLogP of 3.62, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,5,6-tribromo-1H-indol-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 135452510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).