1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea

C17H34N5OS2+ — CID 11933350

IUPAC1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C17H33N5OS2/c1-13-5-3-6-15(14(13)2)19-17(25)21-20-16(24)18-7-4-8-22-9-11-23-12-10-22/h13-15H,3-12H2,1-2H3,(H2,18,20,24)(H2,19,21,25)/p+1/t13-,14-,15+/m1/s1
InChIKeyHSHKBIGQJKKKOU-KFWWJZLASA-O
MW388.63 g/mol
LogP-0.04
Rot. Bonds5

About 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea (PubChem CID 11933350) has the molecular formula C17H34N5OS2+ and a molecular weight of 388.63 g/mol. Its IUPAC name is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea
PubChem CID11933350
Molecular FormulaC17H34N5OS2+
Molecular Weight388.63 g/mol
Exact Mass388.22
IUPAC Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C17H33N5OS2/c1-13-5-3-6-15(14(13)2)19-17(25)21-20-16(24)18-7-4-8-22-9-11-23-12-10-22/h13-15H,3-12H2,1-2H3,(H2,18,20,24)(H2,19,21,25)/p+1/t13-,14-,15+/m1/s1
InChIKeyHSHKBIGQJKKKOU-KFWWJZLASA-O
XLogP-0.04
TPSA61.79 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.63
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
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-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 8789396
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
CID 11933372
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 11933358
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946250
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946131
1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411326
1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946229
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea
CID 124772547
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 11930864
N-[3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 11930420
N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 11930418

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea?
The IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea (CID 11933350) is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea?
The canonical SMILES for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=S)NCCC[NH+]1CCOCC1.
What is the InChIKey of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea?
The InChIKey is HSHKBIGQJKKKOU-KFWWJZLASA-O. The full InChI is InChI=1S/C17H33N5OS2/c1-13-5-3-6-15(14(13)2)19-17(25)21-20-16(24)18-7-4-8-22-9-11-23-12-10-22/h13-15H,3-12H2,1-2H3,(H2,18,20,24)(H2,19,21,25)/p+1/t13-,14-,15+/m1/s1.
What are the key properties of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea?
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea has a molecular weight of 388.63 g/mol, XLogP of -0.04, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea is sourced from PubChem (CID 11933350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).