1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea

C19H25N3O2S — CID 8614552

IUPAC1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESC[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25N3O2S/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)20-18(25)21-16-2-4-17(5-3-16)22(23)24/h2-5,12-15H,6-11H2,1H3,(H2,20,21,25)/t12-,13?,14?,15?,19?/m1/s1
InChIKeyBXRBRVMUOGCFIA-XUXNNNHQSA-N
MW359.50 g/mol
LogP4.49
Rot. Bonds4

About 1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea

1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea (PubChem CID 8614552) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea
PubChem CID8614552
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESC[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25N3O2S/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)20-18(25)21-16-2-4-17(5-3-16)22(23)24/h2-5,12-15H,6-11H2,1H3,(H2,20,21,25)/t12-,13?,14?,15?,19?/m1/s1
InChIKeyBXRBRVMUOGCFIA-XUXNNNHQSA-N
XLogP4.49
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 19651629
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6162455
1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 17299486
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline
CID 7325101
N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108509013
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 127068002
1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
CID 2954978
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708
N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide
CID 7695383

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea (CID 8614552) is 1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea is C[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is BXRBRVMUOGCFIA-XUXNNNHQSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)20-18(25)21-16-2-4-17(5-3-16)22(23)24/h2-5,12-15H,6-11H2,1H3,(H2,20,21,25)/t12-,13?,14?,15?,19?/m1/s1.
What are the key properties of 1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea?
1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 359.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8614552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).