1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea

C16H18N4O3S — CID 5365184

IUPAC1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H18N4O3S/c1-16(2,3)18-15(24)19-17-10-13-8-9-14(23-13)11-4-6-12(7-5-11)20(21)22/h4-10H,1-3H3,(H2,18,19,24)/b17-10-
InChIKeyQPYGTYKQZIZYMB-YVLHZVERSA-N
MW346.41 g/mol
LogP3.45
Rot. Bonds4

About 1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea

1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 5365184) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID5365184
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H18N4O3S/c1-16(2,3)18-15(24)19-17-10-13-8-9-14(23-13)11-4-6-12(7-5-11)20(21)22/h4-10H,1-3H3,(H2,18,19,24)/b17-10-
InChIKeyQPYGTYKQZIZYMB-YVLHZVERSA-N
XLogP3.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea (CID 5365184) is 1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea is CC(C)(C)NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is QPYGTYKQZIZYMB-YVLHZVERSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-16(2,3)18-15(24)19-17-10-13-8-9-14(23-13)11-4-6-12(7-5-11)20(21)22/h4-10H,1-3H3,(H2,18,19,24)/b17-10-.
What are the key properties of 1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 346.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 5365184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).