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

C12H16N6S — CID 135440007

IUPAC1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea
SMILESC/C(=N\NC(=S)NC(C)C)c1nc2ncccc2[nH]1
InChIInChI=1S/C12H16N6S/c1-7(2)14-12(19)18-17-8(3)10-15-9-5-4-6-13-11(9)16-10/h4-7H,1-3H3,(H,13,15,16)(H2,14,18,19)/b17-8+
InChIKeyWRTPYTYTESWSSN-CAOOACKPSA-N
MW276.37 g/mol
LogP1.55
Rot. Bonds3

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

1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea (PubChem CID 135440007) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea
PubChem CID135440007
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea
SMILESC/C(=N\NC(=S)NC(C)C)c1nc2ncccc2[nH]1
InChIInChI=1S/C12H16N6S/c1-7(2)14-12(19)18-17-8(3)10-15-9-5-4-6-13-11(9)16-10/h4-7H,1-3H3,(H,13,15,16)(H2,14,18,19)/b17-8+
InChIKeyWRTPYTYTESWSSN-CAOOACKPSA-N
XLogP1.55
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea (CID 135440007) is 1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea is C/C(=N\NC(=S)NC(C)C)c1nc2ncccc2[nH]1.
What is the InChIKey of 1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea?
The InChIKey is WRTPYTYTESWSSN-CAOOACKPSA-N. The full InChI is InChI=1S/C12H16N6S/c1-7(2)14-12(19)18-17-8(3)10-15-9-5-4-6-13-11(9)16-10/h4-7H,1-3H3,(H,13,15,16)(H2,14,18,19)/b17-8+.
What are the key properties of 1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea?
1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea has a molecular weight of 276.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 135440007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).