N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide

C18H23N3O4S — CID 1256159

IUPACN-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)N(CC1CCC1)C[C@H]1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O4S/c22-17(14-6-2-7-15(10-14)21(23)24)19-18(26)20(11-13-4-1-5-13)12-16-8-3-9-25-16/h2,6-7,10,13,16H,1,3-5,8-9,11-12H2,(H,19,22,26)/t16-/m1/s1
InChIKeyLNAUEMNSCSWIKP-MRXNPFEDSA-N
MW377.47 g/mol
LogP2.89
Rot. Bonds6

About N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide

N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 1256159) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide
PubChem CID1256159
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)N(CC1CCC1)C[C@H]1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O4S/c22-17(14-6-2-7-15(10-14)21(23)24)19-18(26)20(11-13-4-1-5-13)12-16-8-3-9-25-16/h2,6-7,10,13,16H,1,3-5,8-9,11-12H2,(H,19,22,26)/t16-/m1/s1
InChIKeyLNAUEMNSCSWIKP-MRXNPFEDSA-N
XLogP2.89
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide
CID 112795559
N-(dibenzylcarbamothioyl)-3-nitrobenzamide
CID 2295529
N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide
CID 4233657
3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4630225
3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 24539929
1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
CID 60501793
N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 39095709
methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42800263
N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
CID 42664603
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 2967910

Frequently Asked Questions

What is the IUPAC name of N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide (CID 1256159) is N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)N(CC1CCC1)C[C@H]1CCCO1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is LNAUEMNSCSWIKP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O4S/c22-17(14-6-2-7-15(10-14)21(23)24)19-18(26)20(11-13-4-1-5-13)12-16-8-3-9-25-16/h2,6-7,10,13,16H,1,3-5,8-9,11-12H2,(H,19,22,26)/t16-/m1/s1.
What are the key properties of N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide?
N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 377.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 1256159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).