[[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea

C16H15N5S — CID 168535539

IUPAC[[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc2ccn(Cc3cccnc3)c2c1
InChIInChI=1S/C16H15N5S/c17-16(22)20-19-10-12-3-4-14-5-7-21(15(14)8-12)11-13-2-1-6-18-9-13/h1-10H,11H2,(H3,17,20,22)
InChIKeyNTRVLTGXVDBWIU-UHFFFAOYSA-N
MW309.40 g/mol
LogP2.25
Rot. Bonds4

About [[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea

[[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea (PubChem CID 168535539) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is [[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea
PubChem CID168535539
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name[[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc2ccn(Cc3cccnc3)c2c1
InChIInChI=1S/C16H15N5S/c17-16(22)20-19-10-12-3-4-14-5-7-21(15(14)8-12)11-13-2-1-6-18-9-13/h1-10H,11H2,(H3,17,20,22)
InChIKeyNTRVLTGXVDBWIU-UHFFFAOYSA-N
XLogP2.25
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.25
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

N-[[1-(pyridin-3-ylmethyl)indol-5-yl]methylideneamino]aniline
CID 169383159
(isoquinolin-7-ylmethylideneamino)thiourea
CID 168534709
[(E)-2-pyridin-3-ylethylideneamino]thiourea
CID 91937877
2-N-[(1-benzylindol-6-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626932
[(1-benzylimidazol-2-yl)methylideneamino]thiourea
CID 3034624
[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]urea
CID 126247362
5-methyl-1-(pyridin-3-ylmethyl)indole
CID 116622934
1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide
CID 107917465
[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
CID 168536231
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide
CID 107917320
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-3-ylacetamide
CID 19167941

Frequently Asked Questions

What is the IUPAC name of [[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea?
The IUPAC name of [[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea (CID 168535539) is [[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea.
What is the SMILES notation for [[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea?
The canonical SMILES for [[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc2ccn(Cc3cccnc3)c2c1.
What is the InChIKey of [[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea?
The InChIKey is NTRVLTGXVDBWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S/c17-16(22)20-19-10-12-3-4-14-5-7-21(15(14)8-12)11-13-2-1-6-18-9-13/h1-10H,11H2,(H3,17,20,22).
What are the key properties of [[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea?
[[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea has a molecular weight of 309.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea is sourced from PubChem (CID 168535539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).