N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide

C23H38N4O2S — CID 11930418

IUPACN-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H38N4O2S/c1-14-4-3-5-19(15(14)2)25-22(30)27-26-20(28)6-7-24-21(29)23-11-16-8-17(12-23)10-18(9-16)13-23/h14-19H,3-13H2,1-2H3,(H,24,29)(H,26,28)(H2,25,27,30)/t14-,15-,16?,17?,18?,19+,23?/m1/s1
InChIKeyRQMZCZPLEAAVDP-ZKBCYEKJSA-N
MW434.65 g/mol
LogP3.03
Rot. Bonds5

About N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 11930418) has the molecular formula C23H38N4O2S and a molecular weight of 434.65 g/mol. Its IUPAC name is N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID11930418
Molecular FormulaC23H38N4O2S
Molecular Weight434.65 g/mol
Exact Mass434.27
IUPAC NameN-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H38N4O2S/c1-14-4-3-5-19(15(14)2)25-22(30)27-26-20(28)6-7-24-21(29)23-11-16-8-17(12-23)10-18(9-16)13-23/h14-19H,3-13H2,1-2H3,(H,24,29)(H,26,28)(H2,25,27,30)/t14-,15-,16?,17?,18?,19+,23?/m1/s1
InChIKeyRQMZCZPLEAAVDP-ZKBCYEKJSA-N
XLogP3.03
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 11930420
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946250
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946046
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-naphthalen-2-yl-4-oxobutanoyl)amino]thiourea
CID 11936488
1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 8789396
1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946131
1-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11930415
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 11946203

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide (CID 11930418) is N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is RQMZCZPLEAAVDP-ZKBCYEKJSA-N. The full InChI is InChI=1S/C23H38N4O2S/c1-14-4-3-5-19(15(14)2)25-22(30)27-26-20(28)6-7-24-21(29)23-11-16-8-17(12-23)10-18(9-16)13-23/h14-19H,3-13H2,1-2H3,(H,24,29)(H,26,28)(H2,25,27,30)/t14-,15-,16?,17?,18?,19+,23?/m1/s1.
What are the key properties of N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 434.65 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 11930418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).