1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea

C22H38N4S — CID 3978201

IUPAC1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
SMILESCCCCCCCCCCCCNC(=S)NN=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H38N4S/c1-4-5-6-7-8-9-10-11-12-13-18-23-22(27)25-24-19-20-14-16-21(17-15-20)26(2)3/h14-17,19H,4-13,18H2,1-3H3,(H2,23,25,27)
InChIKeyWJPIPSIPUPMPDI-UHFFFAOYSA-N
MW390.64 g/mol
LogP5.47
Rot. Bonds14

About 1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea

1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea (PubChem CID 3978201) has the molecular formula C22H38N4S and a molecular weight of 390.64 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
PubChem CID3978201
Molecular FormulaC22H38N4S
Molecular Weight390.64 g/mol
Exact Mass390.28
IUPAC Name1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
SMILESCCCCCCCCCCCCNC(=S)NN=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H38N4S/c1-4-5-6-7-8-9-10-11-12-13-18-23-22(27)25-24-19-20-14-16-21(17-15-20)26(2)3/h14-17,19H,4-13,18H2,1-3H3,(H2,23,25,27)
InChIKeyWJPIPSIPUPMPDI-UHFFFAOYSA-N
XLogP5.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 3893705
4-[(hexylhydrazinylidene)methyl]-N,N-dimethylaniline
CID 154982727
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]propanamide
CID 22613567
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]hexanediamide
CID 92856210

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea (CID 3978201) is 1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea is CCCCCCCCCCCCNC(=S)NN=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea?
The InChIKey is WJPIPSIPUPMPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4S/c1-4-5-6-7-8-9-10-11-12-13-18-23-22(27)25-24-19-20-14-16-21(17-15-20)26(2)3/h14-17,19H,4-13,18H2,1-3H3,(H2,23,25,27).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea?
1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea has a molecular weight of 390.64 g/mol, XLogP of 5.47, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea is sourced from PubChem (CID 3978201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).