1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C20H28ClN3O3S — CID 11945870

IUPAC1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESCOc1cc(/C=C/C(=O)NNC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc(Cl)c1OC
InChIInChI=1S/C20H28ClN3O3S/c1-12-6-5-7-16(13(12)2)22-20(28)24-23-18(25)9-8-14-10-15(21)19(27-4)17(11-14)26-3/h8-13,16H,5-7H2,1-4H3,(H,23,25)(H2,22,24,28)/b9-8+/t12-,13-,16-/m1/s1
InChIKeyDGSQJZFIYJAXFR-MVAKEXEHSA-N
MW425.98 g/mol
LogP3.69
Rot. Bonds5

About 1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11945870) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is 1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11945870
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESCOc1cc(/C=C/C(=O)NNC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc(Cl)c1OC
InChIInChI=1S/C20H28ClN3O3S/c1-12-6-5-7-16(13(12)2)22-20(28)24-23-18(25)9-8-14-10-15(21)19(27-4)17(11-14)26-3/h8-13,16H,5-7H2,1-4H3,(H,23,25)(H2,22,24,28)/b9-8+/t12-,13-,16-/m1/s1
InChIKeyDGSQJZFIYJAXFR-MVAKEXEHSA-N
XLogP3.69
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 53.69
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

3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide
CID 7887810
(E)-N-(2-hydroxycyclopentyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 14967664
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 11945993
1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945942
1-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11945945
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11916045
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11936436
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 11945854
2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 75303877
1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 8624992

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11945870) is 1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is COc1cc(/C=C/C(=O)NNC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc(Cl)c1OC.
What is the InChIKey of 1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is DGSQJZFIYJAXFR-MVAKEXEHSA-N. The full InChI is InChI=1S/C20H28ClN3O3S/c1-12-6-5-7-16(13(12)2)22-20(28)24-23-18(25)9-8-14-10-15(21)19(27-4)17(11-14)26-3/h8-13,16H,5-7H2,1-4H3,(H,23,25)(H2,22,24,28)/b9-8+/t12-,13-,16-/m1/s1.
What are the key properties of 1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 425.98 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11945870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).