1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea

C18H23N5O4S — CID 8789071

IUPAC1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H23N5O4S/c1-11-5-3-4-6-14(11)19-16(28)21-22-15(24)18(2,20-17(22)25)12-7-9-13(10-8-12)23(26)27/h7-11,14H,3-6H2,1-2H3,(H,20,25)(H2,19,21,28)/t11-,14-,18+/m0/s1
InChIKeyWDAONQWKPPPBMX-KQYVJACZSA-N
MW405.48 g/mol
LogP2.32
Rot. Bonds4

About 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea

1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea (PubChem CID 8789071) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
PubChem CID8789071
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H23N5O4S/c1-11-5-3-4-6-14(11)19-16(28)21-22-15(24)18(2,20-17(22)25)12-7-9-13(10-8-12)23(26)27/h7-11,14H,3-6H2,1-2H3,(H,20,25)(H2,19,21,28)/t11-,14-,18+/m0/s1
InChIKeyWDAONQWKPPPBMX-KQYVJACZSA-N
XLogP2.32
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8766829
1-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8789006
1-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9283118
1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
CID 8789062
1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789019
1-(2-fluorophenyl)-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789053
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115
1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620245
1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8657165
N-(cyclohexylmethyl)-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180369
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea?
The IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea (CID 8789071) is 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea.
What is the SMILES notation for 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea?
The canonical SMILES for 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea is C[C@H]1CCCC[C@@H]1NC(=S)NN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea?
The InChIKey is WDAONQWKPPPBMX-KQYVJACZSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-11-5-3-4-6-14(11)19-16(28)21-22-15(24)18(2,20-17(22)25)12-7-9-13(10-8-12)23(26)27/h7-11,14H,3-6H2,1-2H3,(H,20,25)(H2,19,21,28)/t11-,14-,18+/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea?
1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea has a molecular weight of 405.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea is sourced from PubChem (CID 8789071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).