1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C19H24ClN5OS — CID 11945892

IUPAC1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)/C=C/c1c(Cl)nc2ccccn12
InChIInChI=1S/C19H24ClN5OS/c1-12-6-5-7-14(13(12)2)21-19(27)24-23-17(26)10-9-15-18(20)22-16-8-3-4-11-25(15)16/h3-4,8-14H,5-7H2,1-2H3,(H,23,26)(H2,21,24,27)/b10-9+/t12-,13-,14+/m1/s1
InChIKeyGQDMWJIFRPFOTG-JIMGKXMDSA-N
MW405.96 g/mol
LogP3.32
Rot. Bonds3

About 1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11945892) has the molecular formula C19H24ClN5OS and a molecular weight of 405.96 g/mol. Its IUPAC name is 1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11945892
Molecular FormulaC19H24ClN5OS
Molecular Weight405.96 g/mol
Exact Mass405.14
IUPAC Name1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)/C=C/c1c(Cl)nc2ccccn12
InChIInChI=1S/C19H24ClN5OS/c1-12-6-5-7-14(13(12)2)21-19(27)24-23-17(26)10-9-15-18(20)22-16-8-3-4-11-25(15)16/h3-4,8-14H,5-7H2,1-2H3,(H,23,26)(H2,21,24,27)/b10-9+/t12-,13-,14+/m1/s1
InChIKeyGQDMWJIFRPFOTG-JIMGKXMDSA-N
XLogP3.32
TPSA70.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.96
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 11914412
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 11914413
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 11945854
1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11945945
1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945942
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735388
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111331161
2-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoylamino]benzamide
CID 75620305
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-(4-iodophenyl)prop-2-enamide
CID 26264961
1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 75532233
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 11945993
1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945870

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11945892) is 1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)/C=C/c1c(Cl)nc2ccccn12.
What is the InChIKey of 1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is GQDMWJIFRPFOTG-JIMGKXMDSA-N. The full InChI is InChI=1S/C19H24ClN5OS/c1-12-6-5-7-14(13(12)2)21-19(27)24-23-17(26)10-9-15-18(20)22-16-8-3-4-11-25(15)16/h3-4,8-14H,5-7H2,1-2H3,(H,23,26)(H2,21,24,27)/b10-9+/t12-,13-,14+/m1/s1.
What are the key properties of 1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 405.96 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11945892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).