1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea

C13H18N6S — CID 135445972

IUPAC1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C(\C)c1nc2ncccc2[nH]1
InChIInChI=1S/C13H18N6S/c1-3-4-7-15-13(20)19-18-9(2)11-16-10-6-5-8-14-12(10)17-11/h5-6,8H,3-4,7H2,1-2H3,(H,14,16,17)(H2,15,19,20)/b18-9+
InChIKeyQVJZVSHFGQRCJA-GIJQJNRQSA-N
MW290.40 g/mol
LogP1.95
Rot. Bonds5

About 1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea

1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea (PubChem CID 135445972) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea
PubChem CID135445972
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C(\C)c1nc2ncccc2[nH]1
InChIInChI=1S/C13H18N6S/c1-3-4-7-15-13(20)19-18-9(2)11-16-10-6-5-8-14-12(10)17-11/h5-6,8H,3-4,7H2,1-2H3,(H,14,16,17)(H2,15,19,20)/b18-9+
InChIKeyQVJZVSHFGQRCJA-GIJQJNRQSA-N
XLogP1.95
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-butan-2-yl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea
CID 135440008
1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea
CID 135440007
[(Z)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea
CID 136819282
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
CID 3005753
N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide
CID 135427921
1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea
CID 3253568
6-chloro-N-[(Z)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]pyridazin-3-amine
CID 170856356
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea
CID 7933831
1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612825
1-butyl-3-(3-methyl-2-pyridinyl)thiourea
CID 19685982

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea (CID 135445972) is 1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea is CCCCNC(=S)N/N=C(\C)c1nc2ncccc2[nH]1.
What is the InChIKey of 1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea?
The InChIKey is QVJZVSHFGQRCJA-GIJQJNRQSA-N. The full InChI is InChI=1S/C13H18N6S/c1-3-4-7-15-13(20)19-18-9(2)11-16-10-6-5-8-14-12(10)17-11/h5-6,8H,3-4,7H2,1-2H3,(H,14,16,17)(H2,15,19,20)/b18-9+.
What are the key properties of 1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea?
1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea has a molecular weight of 290.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 135445972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).