1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea

C22H30N4OS — CID 20845002

IUPAC1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea
SMILESCCCOc1ccc(CN(/N=C/c2ccc(N(CC)CC)cc2)C(N)=S)cc1
InChIInChI=1S/C22H30N4OS/c1-4-15-27-21-13-9-19(10-14-21)17-26(22(23)28)24-16-18-7-11-20(12-8-18)25(5-2)6-3/h7-14,16H,4-6,15,17H2,1-3H3,(H2,23,28)/b24-16+
InChIKeyBHFVQYDCDVKJQV-LFVJCYFKSA-N
MW398.58 g/mol
LogP4.40
Rot. Bonds10

About 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea

1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea (PubChem CID 20845002) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea
PubChem CID20845002
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea
SMILESCCCOc1ccc(CN(/N=C/c2ccc(N(CC)CC)cc2)C(N)=S)cc1
InChIInChI=1S/C22H30N4OS/c1-4-15-27-21-13-9-19(10-14-21)17-26(22(23)28)24-16-18-7-11-20(12-8-18)25(5-2)6-3/h7-14,16H,4-6,15,17H2,1-3H3,(H2,23,28)/b24-16+
InChIKeyBHFVQYDCDVKJQV-LFVJCYFKSA-N
XLogP4.40
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 20845006
N-methyl-N-[(E)-(4-propoxyphenyl)methylideneamino]methanamine
CID 110337853
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
CID 59296825
N-benzyl-N-[(4-butoxyphenyl)methylideneamino]aniline
CID 4188991
[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 9017412
[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea
CID 6902327
1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5125504
N'-ethyl-N'-[(4-propoxyphenyl)methyl]ethane-1,2-diamine
CID 114231048
[(E)-[4-(diethylamino)phenyl]methylideneamino] acetate
CID 87078724
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
4-(diethylamino)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 2329144

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea (CID 20845002) is 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea is CCCOc1ccc(CN(/N=C/c2ccc(N(CC)CC)cc2)C(N)=S)cc1.
What is the InChIKey of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea?
The InChIKey is BHFVQYDCDVKJQV-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-4-15-27-21-13-9-19(10-14-21)17-26(22(23)28)24-16-18-7-11-20(12-8-18)25(5-2)6-3/h7-14,16H,4-6,15,17H2,1-3H3,(H2,23,28)/b24-16+.
What are the key properties of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea?
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea has a molecular weight of 398.58 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea is sourced from PubChem (CID 20845002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).