1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea

C21H29N3OS — CID 2431591

IUPAC1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea
SMILESC=C(/C=C/[C@H]1C(C)=CCCC1(C)C)NNC(=S)Nc1ccccc1OC
InChIInChI=1S/C21H29N3OS/c1-15-9-8-14-21(3,4)17(15)13-12-16(2)23-24-20(26)22-18-10-6-7-11-19(18)25-5/h6-7,9-13,17,23H,2,8,14H2,1,3-5H3,(H2,22,24,26)/b13-12+/t17-/m0/s1
InChIKeySSJALLVGOACWKX-UJGDBWEASA-N
MW371.55 g/mol
LogP4.94
Rot. Bonds6

About 1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea

1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea (PubChem CID 2431591) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea
PubChem CID2431591
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea
SMILESC=C(/C=C/[C@H]1C(C)=CCCC1(C)C)NNC(=S)Nc1ccccc1OC
InChIInChI=1S/C21H29N3OS/c1-15-9-8-14-21(3,4)17(15)13-12-16(2)23-24-20(26)22-18-10-6-7-11-19(18)25-5/h6-7,9-13,17,23H,2,8,14H2,1,3-5H3,(H2,22,24,26)/b13-12+/t17-/m0/s1
InChIKeySSJALLVGOACWKX-UJGDBWEASA-N
XLogP4.94
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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N-[(2-methoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 804772
(1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide
CID 939661
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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea (CID 2431591) is 1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea is C=C(/C=C/[C@H]1C(C)=CCCC1(C)C)NNC(=S)Nc1ccccc1OC.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea?
The InChIKey is SSJALLVGOACWKX-UJGDBWEASA-N. The full InChI is InChI=1S/C21H29N3OS/c1-15-9-8-14-21(3,4)17(15)13-12-16(2)23-24-20(26)22-18-10-6-7-11-19(18)25-5/h6-7,9-13,17,23H,2,8,14H2,1,3-5H3,(H2,22,24,26)/b13-12+/t17-/m0/s1.
What are the key properties of 1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea?
1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea has a molecular weight of 371.55 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea is sourced from PubChem (CID 2431591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).