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

C20H25N5O3S — CID 9095075

IUPAC1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CC1
InChIInChI=1S/C20H25N5O3S/c1-13-5-2-3-8-17(13)21-20(29)24(15-9-10-15)12-18-22-23-19(28-18)14-6-4-7-16(11-14)25(26)27/h4,6-7,11,13,15,17H,2-3,5,8-10,12H2,1H3,(H,21,29)/t13-,17+/m0/s1
InChIKeyGGQRGFSQIKGBPB-SUMWQHHRSA-N
MW415.52 g/mol
LogP4.06
Rot. Bonds6

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

1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea (PubChem CID 9095075) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
PubChem CID9095075
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CC1
InChIInChI=1S/C20H25N5O3S/c1-13-5-2-3-8-17(13)21-20(29)24(15-9-10-15)12-18-22-23-19(28-18)14-6-4-7-16(11-14)25(26)27/h4,6-7,11,13,15,17H,2-3,5,8-10,12H2,1H3,(H,21,29)/t13-,17+/m0/s1
InChIKeyGGQRGFSQIKGBPB-SUMWQHHRSA-N
XLogP4.06
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclopropyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
CID 9095081
1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9095064
4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4798337
1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561058
N-(2-methylcyclohexyl)-2-(3-nitrophenoxy)acetamide
CID 18077039
1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea
CID 9094876
N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62164852
1-(2-chlorophenyl)-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 42905775
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573
1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea
CID 8677784
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-2-nitrobenzamide
CID 55333135
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9122175

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea (CID 9095075) is 1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea is C[C@H]1CCCC[C@H]1NC(=S)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea?
The InChIKey is GGQRGFSQIKGBPB-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-13-5-2-3-8-17(13)21-20(29)24(15-9-10-15)12-18-22-23-19(28-18)14-6-4-7-16(11-14)25(26)27/h4,6-7,11,13,15,17H,2-3,5,8-10,12H2,1H3,(H,21,29)/t13-,17+/m0/s1.
What are the key properties of 1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea?
1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea has a molecular weight of 415.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea is sourced from PubChem (CID 9095075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).