1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea

C21H28N4S — CID 6261679

IUPAC1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea
SMILESCCCN(C)c1ccc(/C=N/NC(=S)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C21H28N4S/c1-6-11-25(5)19-9-7-18(8-10-19)14-22-24-21(26)23-20-16(3)12-15(2)13-17(20)4/h7-10,12-14H,6,11H2,1-5H3,(H2,23,24,26)/b22-14+
InChIKeyJFKWKGSMQKDJMS-HYARGMPZSA-N
MW368.55 g/mol
LogP4.78
Rot. Bonds6

About 1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea

1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 6261679) has the molecular formula C21H28N4S and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID6261679
Molecular FormulaC21H28N4S
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Name1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea
SMILESCCCN(C)c1ccc(/C=N/NC(=S)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C21H28N4S/c1-6-11-25(5)19-9-7-18(8-10-19)14-22-24-21(26)23-20-16(3)12-15(2)13-17(20)4/h7-10,12-14H,6,11H2,1-5H3,(H2,23,24,26)/b22-14+
InChIKeyJFKWKGSMQKDJMS-HYARGMPZSA-N
XLogP4.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-methoxyphenyl)-3-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 46372581
1-(2-methoxyphenyl)-3-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 46372813
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934474
1-(2,6-dimethylphenyl)-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 7930509
1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5125504
1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 92879097
1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
CID 3978201
1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 92879088
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122392
N,4-dimethyl-N-propylaniline
CID 14671247

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea (CID 6261679) is 1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea is CCCN(C)c1ccc(/C=N/NC(=S)Nc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is JFKWKGSMQKDJMS-HYARGMPZSA-N. The full InChI is InChI=1S/C21H28N4S/c1-6-11-25(5)19-9-7-18(8-10-19)14-22-24-21(26)23-20-16(3)12-15(2)13-17(20)4/h7-10,12-14H,6,11H2,1-5H3,(H2,23,24,26)/b22-14+.
What are the key properties of 1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea?
1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 368.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 6261679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).