1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea

C22H23N5S — CID 6091029

IUPAC1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea
SMILESCc1c(-c2ccccc2)ccnc1/C=N\NC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N5S/c1-16-20(17-7-5-4-6-8-17)13-14-23-21(16)15-24-26-22(28)25-18-9-11-19(12-10-18)27(2)3/h4-15H,1-3H3,(H2,25,26,28)/b24-15-
InChIKeyPGUNOWAWNRLZFD-IWIPYMOSSA-N
MW389.53 g/mol
LogP4.44
Rot. Bonds5

About 1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea

1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea (PubChem CID 6091029) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea
PubChem CID6091029
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea
SMILESCc1c(-c2ccccc2)ccnc1/C=N\NC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N5S/c1-16-20(17-7-5-4-6-8-17)13-14-23-21(16)15-24-26-22(28)25-18-9-11-19(12-10-18)27(2)3/h4-15H,1-3H3,(H2,25,26,28)/b24-15-
InChIKeyPGUNOWAWNRLZFD-IWIPYMOSSA-N
XLogP4.44
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-methyl-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea
CID 6145409
1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea
CID 137333629
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea
CID 5474899
1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea
CID 137333658
1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 177447098
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylurea
CID 6875641
1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 90472684
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea
CID 126197076
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
1-(4-methoxyphenyl)-3-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 46372581

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea (CID 6091029) is 1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea is Cc1c(-c2ccccc2)ccnc1/C=N\NC(=S)Nc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea?
The InChIKey is PGUNOWAWNRLZFD-IWIPYMOSSA-N. The full InChI is InChI=1S/C22H23N5S/c1-16-20(17-7-5-4-6-8-17)13-14-23-21(16)15-24-26-22(28)25-18-9-11-19(12-10-18)27(2)3/h4-15H,1-3H3,(H2,25,26,28)/b24-15-.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea?
1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea has a molecular weight of 389.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea is sourced from PubChem (CID 6091029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).