1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea

C12H16N4O3S2 — CID 39378546

IUPAC1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O3S2/c1-2-13-12(20)15-14-8-9-3-4-11(21-6-5-17)10(7-9)16(18)19/h3-4,7-8,17H,2,5-6H2,1H3,(H2,13,15,20)/b14-8+
InChIKeyPNFXXOGWTWOVIN-RIYZIHGNSA-N
MW328.42 g/mol
LogP1.50
Rot. Bonds7

About 1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea

1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea (PubChem CID 39378546) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea
PubChem CID39378546
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O3S2/c1-2-13-12(20)15-14-8-9-3-4-11(21-6-5-17)10(7-9)16(18)19/h3-4,7-8,17H,2,5-6H2,1H3,(H2,13,15,20)/b14-8+
InChIKeyPNFXXOGWTWOVIN-RIYZIHGNSA-N
XLogP1.50
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
CID 39378607
N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide
CID 6142556
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
CID 39378671
1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135731095
1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
CID 4075173
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689900
2-(4-methyl-2-nitrophenyl)sulfanylethanol
CID 43446267
2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol
CID 3502572
1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 126375833
N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide
CID 114234644
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea (CID 39378546) is 1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea is CCNC(=S)N/N=C/c1ccc(SCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea?
The InChIKey is PNFXXOGWTWOVIN-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-2-13-12(20)15-14-8-9-3-4-11(21-6-5-17)10(7-9)16(18)19/h3-4,7-8,17H,2,5-6H2,1H3,(H2,13,15,20)/b14-8+.
What are the key properties of 1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea?
1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea has a molecular weight of 328.42 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea is sourced from PubChem (CID 39378546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).