[[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea

C12H12N8O3S2 — CID 125115576

IUPAC[[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea
SMILES[H]/N=C1\O[C@@H](c2ccc([N+](=O)[O-])cc2)C(=NNC(N)=S)\C1=N/NC(N)=S
InChIInChI=1S/C12H12N8O3S2/c13-10-8(17-19-12(15)25)7(16-18-11(14)24)9(23-10)5-1-3-6(4-2-5)20(21)22/h1-4,9,13H,(H3,14,18,24)(H3,15,19,25)/b13-10-,16-7?,17-8+/t9-/m0/s1
InChIKeyKIGYCYUGRCUVAQ-GRWLLPKHSA-N
MW380.42 g/mol
LogP0.02
Rot. Bonds4

About [[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea

[[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea (PubChem CID 125115576) has the molecular formula C12H12N8O3S2 and a molecular weight of 380.42 g/mol. Its IUPAC name is [[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea.

Molecular Properties

Compound Name[[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea
PubChem CID125115576
Molecular FormulaC12H12N8O3S2
Molecular Weight380.42 g/mol
Exact Mass380.05
IUPAC Name[[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea
SMILES[H]/N=C1\O[C@@H](c2ccc([N+](=O)[O-])cc2)C(=NNC(N)=S)\C1=N/NC(N)=S
InChIInChI=1S/C12H12N8O3S2/c13-10-8(17-19-12(15)25)7(16-18-11(14)24)9(23-10)5-1-3-6(4-2-5)20(21)22/h1-4,9,13H,(H3,14,18,24)(H3,15,19,25)/b13-10-,16-7?,17-8+/t9-/m0/s1
InChIKeyKIGYCYUGRCUVAQ-GRWLLPKHSA-N
XLogP0.02
TPSA177.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide
CID 6818199
N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline
CID 98535362
N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(3-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline
CID 6418398
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
(3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile
CID 7068825
1-(diaminomethylideneamino)-2-(4-nitrophenyl)guanidine
CID 69016333
N-diazenyl-4-nitrobenzamide
CID 141438284
2-(4-nitrophenyl)ethylthiourea
CID 24973175
1,4-dinitrobenzene;nitrous acid
CID 174371180
2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 4111258
(4-nitro-2-sulfanylphenyl)thiourea
CID 169359136
1-(4-nitrophenyl)ethylidenethiourea
CID 174528048

Frequently Asked Questions

What is the IUPAC name of [[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea?
The IUPAC name of [[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea (CID 125115576) is [[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea.
What is the SMILES notation for [[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea?
The canonical SMILES for [[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea is [H]/N=C1\O[C@@H](c2ccc([N+](=O)[O-])cc2)C(=NNC(N)=S)\C1=N/NC(N)=S.
What is the InChIKey of [[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea?
The InChIKey is KIGYCYUGRCUVAQ-GRWLLPKHSA-N. The full InChI is InChI=1S/C12H12N8O3S2/c13-10-8(17-19-12(15)25)7(16-18-11(14)24)9(23-10)5-1-3-6(4-2-5)20(21)22/h1-4,9,13H,(H3,14,18,24)(H3,15,19,25)/b13-10-,16-7?,17-8+/t9-/m0/s1.
What are the key properties of [[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea?
[[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea has a molecular weight of 380.42 g/mol, XLogP of 0.02, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea is sourced from PubChem (CID 125115576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).