(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate

C18H21N3O2S — CID 8775986

IUPAC(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@H](C)c1ccc(/N=C(\N)SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O2S/c1-3-13(2)15-6-8-16(9-7-15)20-18(19)24-12-14-4-10-17(11-5-14)21(22)23/h4-11,13H,3,12H2,1-2H3,(H2,19,20)/t13-/m0/s1
InChIKeyIVBMZCQZRSZIMO-ZDUSSCGKSA-N
MW343.45 g/mol
LogP4.99
Rot. Bonds6

About (4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate

(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate (PubChem CID 8775986) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
PubChem CID8775986
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@H](C)c1ccc(/N=C(\N)SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O2S/c1-3-13(2)15-6-8-16(9-7-15)20-18(19)24-12-14-4-10-17(11-5-14)21(22)23/h4-11,13H,3,12H2,1-2H3,(H2,19,20)/t13-/m0/s1
InChIKeyIVBMZCQZRSZIMO-ZDUSSCGKSA-N
XLogP4.99
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8776032
methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide
CID 22100069
(4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate
CID 47139994
(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775994
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776065
S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate
CID 54753420
[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate
CID 97179643
butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one
CID 144859110
(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776676
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132278

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The IUPAC name of (4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate (CID 8775986) is (4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate.
What is the SMILES notation for (4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The canonical SMILES for (4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate is CC[C@H](C)c1ccc(/N=C(\N)SCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The InChIKey is IVBMZCQZRSZIMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-13(2)15-6-8-16(9-7-15)20-18(19)24-12-14-4-10-17(11-5-14)21(22)23/h4-11,13H,3,12H2,1-2H3,(H2,19,20)/t13-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate has a molecular weight of 343.45 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate is sourced from PubChem (CID 8775986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).