1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea

C25H29N7S — CID 19371576

IUPAC1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea
SMILESNc1ccncc1NC(=S)NCCN1CCC(=C2c3ccccc3CCn3ccnc32)CC1
InChIInChI=1S/C25H29N7S/c26-21-5-9-27-17-22(21)30-25(33)29-10-15-31-12-6-19(7-13-31)23-20-4-2-1-3-18(20)8-14-32-16-11-28-24(23)32/h1-5,9,11,16-17H,6-8,10,12-15H2,(H2,26,27)(H2,29,30,33)
InChIKeyLSIICROFZPWXHH-UHFFFAOYSA-N
MW459.62 g/mol
LogP3.30
Rot. Bonds4

About 1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea

1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea (PubChem CID 19371576) has the molecular formula C25H29N7S and a molecular weight of 459.62 g/mol. Its IUPAC name is 1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea.

Molecular Properties

Compound Name1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea
PubChem CID19371576
Molecular FormulaC25H29N7S
Molecular Weight459.62 g/mol
Exact Mass459.22
IUPAC Name1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea
SMILESNc1ccncc1NC(=S)NCCN1CCC(=C2c3ccccc3CCn3ccnc32)CC1
InChIInChI=1S/C25H29N7S/c26-21-5-9-27-17-22(21)30-25(33)29-10-15-31-12-6-19(7-13-31)23-20-4-2-1-3-18(20)8-14-32-16-11-28-24(23)32/h1-5,9,11,16-17H,6-8,10,12-15H2,(H2,26,27)(H2,29,30,33)
InChIKeyLSIICROFZPWXHH-UHFFFAOYSA-N
XLogP3.30
TPSA84.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea?
The IUPAC name of 1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea (CID 19371576) is 1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea.
What is the SMILES notation for 1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea?
The canonical SMILES for 1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea is Nc1ccncc1NC(=S)NCCN1CCC(=C2c3ccccc3CCn3ccnc32)CC1.
What is the InChIKey of 1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea?
The InChIKey is LSIICROFZPWXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7S/c26-21-5-9-27-17-22(21)30-25(33)29-10-15-31-12-6-19(7-13-31)23-20-4-2-1-3-18(20)8-14-32-16-11-28-24(23)32/h1-5,9,11,16-17H,6-8,10,12-15H2,(H2,26,27)(H2,29,30,33).
What are the key properties of 1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea?
1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea has a molecular weight of 459.62 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-pyridinyl)-3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]thiourea is sourced from PubChem (CID 19371576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).