[[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea

C13H13N5S — CID 123192345

IUPAC[[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea
SMILESNC(=S)NN=C(C1=NC=CCC=C1)c1ccccn1
InChIInChI=1S/C13H13N5S/c14-13(19)18-17-12(11-7-3-5-9-16-11)10-6-2-1-4-8-15-10/h2-9H,1H2,(H3,14,18,19)
InChIKeyRLSFZNCEEGIMCE-UHFFFAOYSA-N
MW271.35 g/mol
LogP1.53
Rot. Bonds3

About [[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea

[[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea (PubChem CID 123192345) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is [[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea
PubChem CID123192345
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name[[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea
SMILESNC(=S)NN=C(C1=NC=CCC=C1)c1ccccn1
InChIInChI=1S/C13H13N5S/c14-13(19)18-17-12(11-7-3-5-9-16-11)10-6-2-1-4-8-15-10/h2-9H,1H2,(H3,14,18,19)
InChIKeyRLSFZNCEEGIMCE-UHFFFAOYSA-N
XLogP1.53
TPSA75.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 51.53
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

aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820
3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea
CID 145284856
[(Z)-[(E)-3-(4-bromophenyl)-1-pyridin-2-ylprop-2-enylidene]amino]thiourea
CID 73211904
1-[2-(dimethylamino)ethyl]-3-(dipyridin-2-ylmethylideneamino)-1-methylthiourea
CID 58752142
N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide
CID 42636950
bis(N-(dipyridin-2-ylmethylideneamino)-N'-methylcarbamimidothioate);manganese(2+)
CID 25193515
1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 143919676
pyridine-2-carbothioamide;hydrochloride
CID 57440257
dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005727
chlorocopper;methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
CID 50910622

Frequently Asked Questions

What is the IUPAC name of [[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea?
The IUPAC name of [[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea (CID 123192345) is [[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea.
What is the SMILES notation for [[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea?
The canonical SMILES for [[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea is NC(=S)NN=C(C1=NC=CCC=C1)c1ccccn1.
What is the InChIKey of [[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea?
The InChIKey is RLSFZNCEEGIMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-13(19)18-17-12(11-7-3-5-9-16-11)10-6-2-1-4-8-15-10/h2-9H,1H2,(H3,14,18,19).
What are the key properties of [[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea?
[[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea has a molecular weight of 271.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4H-azepin-7-yl(pyridin-2-yl)methylidene]amino]thiourea is sourced from PubChem (CID 123192345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).