1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

C18H20N4O2S — CID 6010282

IUPAC1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCC(C)(C)c1ccc(/C=N\NC(=S)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O2S/c1-18(2,3)14-10-8-13(9-11-14)12-19-21-17(25)20-15-6-4-5-7-16(15)22(23)24/h4-12H,1-3H3,(H2,20,21,25)/b19-12-
InChIKeyIPSGNRKYKBDTNK-UNOMPAQXSA-N
MW356.45 g/mol
LogP4.21
Rot. Bonds4

About 1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (PubChem CID 6010282) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
PubChem CID6010282
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCC(C)(C)c1ccc(/C=N\NC(=S)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O2S/c1-18(2,3)14-10-8-13(9-11-14)12-19-21-17(25)20-15-6-4-5-7-16(15)22(23)24/h4-12H,1-3H3,(H2,20,21,25)/b19-12-
InChIKeyIPSGNRKYKBDTNK-UNOMPAQXSA-N
XLogP4.21
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(2-nitrophenyl)-3-[(Z)-(4-phenylphenyl)methylideneamino]thiourea
CID 7934346
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 4525471
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934361
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135731002
1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea
CID 7934371
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135689879
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
CID 3672540
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
N'-[(E)-(4-tert-butylphenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 5348423
1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934281
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (CID 6010282) is 1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is CC(C)(C)c1ccc(/C=N\NC(=S)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The InChIKey is IPSGNRKYKBDTNK-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-18(2,3)14-10-8-13(9-11-14)12-19-21-17(25)20-15-6-4-5-7-16(15)22(23)24/h4-12H,1-3H3,(H2,20,21,25)/b19-12-.
What are the key properties of 1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea has a molecular weight of 356.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 6010282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).