1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea

C16H23N3OS — CID 2424796

IUPAC1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea
SMILESCOCCNC(=S)NNC1=CC[C@H](c2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-20-12-11-17-16(21)19-18-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-6,9,14,18H,7-8,10-12H2,1H3,(H2,17,19,21)/t14-/m0/s1
InChIKeyZGDOWOIWFXMQAB-AWEZNQCLSA-N
MW305.45 g/mol
LogP2.45
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea

1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea (PubChem CID 2424796) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea
PubChem CID2424796
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea
SMILESCOCCNC(=S)NNC1=CC[C@H](c2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-20-12-11-17-16(21)19-18-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-6,9,14,18H,7-8,10-12H2,1H3,(H2,17,19,21)/t14-/m0/s1
InChIKeyZGDOWOIWFXMQAB-AWEZNQCLSA-N
XLogP2.45
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea
CID 2424801
N'-[(4R)-4-phenylcyclohexen-1-yl]acetohydrazide
CID 2163318
2-methyl-N'-[(4R)-4-phenylcyclohexen-1-yl]furan-3-carbohydrazide
CID 2386188
2-(3-bromophenoxy)-N'-[(4S)-4-phenylcyclohexen-1-yl]acetohydrazide
CID 2400029
1-(2-methoxyethyl)-3-[[(2S)-2-phenyl-2H-chromen-4-yl]amino]thiourea
CID 2424225
N'-(4-phenylcyclohexen-1-yl)pyridine-3-carbohydrazide
CID 3462848
1-(2-methoxyethyl)-3-(1-phenylethyl)thiourea
CID 19649785
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea
CID 98109923
1-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea
CID 2253001
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
1-(2-methoxyethyl)-3-[(R)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696634

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea (CID 2424796) is 1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea is COCCNC(=S)NNC1=CC[C@H](c2ccccc2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea?
The InChIKey is ZGDOWOIWFXMQAB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-20-12-11-17-16(21)19-18-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-6,9,14,18H,7-8,10-12H2,1H3,(H2,17,19,21)/t14-/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea?
1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea has a molecular weight of 305.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea is sourced from PubChem (CID 2424796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).