1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea

C22H29N5O2S — CID 46501614

IUPAC1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea
SMILESCC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C22H29N5O2S/c1-16(2)14-26(15-17(3)4)21-11-10-20(27(28)29)12-18(21)13-23-25-22(30)24-19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H2,24,25,30)/b23-13+
InChIKeyYVOJZXNZYHUZQJ-YDZHTSKRSA-N
MW427.57 g/mol
LogP5.03
Rot. Bonds9

About 1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea (PubChem CID 46501614) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea
PubChem CID46501614
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea
SMILESCC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C22H29N5O2S/c1-16(2)14-26(15-17(3)4)21-11-10-20(27(28)29)12-18(21)13-23-25-22(30)24-19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H2,24,25,30)/b23-13+
InChIKeyYVOJZXNZYHUZQJ-YDZHTSKRSA-N
XLogP5.03
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide
CID 5012211
N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide
CID 4234942
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 6036793
1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135667293
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate
CID 7930371
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135745552
(2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide
CID 126008117
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-phenyloxamide
CID 3817140

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea (CID 46501614) is 1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea is CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N/NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is YVOJZXNZYHUZQJ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-16(2)14-26(15-17(3)4)21-11-10-20(27(28)29)12-18(21)13-23-25-22(30)24-19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H2,24,25,30)/b23-13+.
What are the key properties of 1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 427.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 46501614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).