1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea

C15H18N6O3S — CID 28896229

IUPAC1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1ccc(OC)c(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C15H18N6O3S/c1-3-16-15(25)19-17-7-11-4-5-14(24-2)12(6-11)9-20-10-13(8-18-20)21(22)23/h4-8,10H,3,9H2,1-2H3,(H2,16,19,25)/b17-7-
InChIKeyWUQHXHZHQLBOBJ-IDUWFGFVSA-N
MW362.42 g/mol
LogP1.67
Rot. Bonds7

About 1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea

1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea (PubChem CID 28896229) has the molecular formula C15H18N6O3S and a molecular weight of 362.42 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
PubChem CID28896229
Molecular FormulaC15H18N6O3S
Molecular Weight362.42 g/mol
Exact Mass362.12
IUPAC Name1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1ccc(OC)c(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C15H18N6O3S/c1-3-16-15(25)19-17-7-11-4-5-14(24-2)12(6-11)9-20-10-13(8-18-20)21(22)23/h4-8,10H,3,9H2,1-2H3,(H2,16,19,25)/b17-7-
InChIKeyWUQHXHZHQLBOBJ-IDUWFGFVSA-N
XLogP1.67
TPSA106.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6879460
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-2-methylaniline
CID 4594928
ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623577
1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 126375833
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579502
1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 5499334
(Z)-1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-N-morpholin-4-ylmethanimine
CID 5416051
[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea
CID 168534904
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126215968
(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 6157602

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea (CID 28896229) is 1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea is CCNC(=S)N/N=C\c1ccc(OC)c(Cn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea?
The InChIKey is WUQHXHZHQLBOBJ-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H18N6O3S/c1-3-16-15(25)19-17-7-11-4-5-14(24-2)12(6-11)9-20-10-13(8-18-20)21(22)23/h4-8,10H,3,9H2,1-2H3,(H2,16,19,25)/b17-7-.
What are the key properties of 1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea?
1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea has a molecular weight of 362.42 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 28896229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).