1,3-bis(naphthalen-1-ylmethylideneamino)thiourea

C23H18N4S — CID 5196948

IUPAC1,3-bis(naphthalen-1-ylmethylideneamino)thiourea
SMILESS=C(NN=Cc1cccc2ccccc12)NN=Cc1cccc2ccccc12
InChIInChI=1S/C23H18N4S/c28-23(26-24-15-19-11-5-9-17-7-1-3-13-21(17)19)27-25-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16H,(H2,26,27,28)
InChIKeyWWMNVWJYHCDQIV-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.83
Rot. Bonds4

About 1,3-bis(naphthalen-1-ylmethylideneamino)thiourea

1,3-bis(naphthalen-1-ylmethylideneamino)thiourea (PubChem CID 5196948) has the molecular formula C23H18N4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1,3-bis(naphthalen-1-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name1,3-bis(naphthalen-1-ylmethylideneamino)thiourea
PubChem CID5196948
Molecular FormulaC23H18N4S
Molecular Weight382.49 g/mol
Exact Mass382.13
IUPAC Name1,3-bis(naphthalen-1-ylmethylideneamino)thiourea
SMILESS=C(NN=Cc1cccc2ccccc12)NN=Cc1cccc2ccccc12
InChIInChI=1S/C23H18N4S/c28-23(26-24-15-19-11-5-9-17-7-1-3-13-21(17)19)27-25-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16H,(H2,26,27,28)
InChIKeyWWMNVWJYHCDQIV-UHFFFAOYSA-N
XLogP4.83
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.83
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-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide
CID 177496026
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 6903251
N-[(E)-naphthalen-1-ylmethylideneamino]-N'-[(Z)-naphthalen-1-ylmethylideneamino]butanediamide
CID 92959506
3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate
CID 5002837
N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 5397614
1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea
CID 4538200
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
ethyl N-[(Z)-naphthalen-1-ylmethylideneamino]carbamate
CID 5399199
N-[(E)-naphthalen-1-ylmethylideneamino]methanamine
CID 110337745
N-[(Z)-naphthalen-1-ylmethylideneamino]-2-phenylacetamide
CID 5407611

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(naphthalen-1-ylmethylideneamino)thiourea?
The IUPAC name of 1,3-bis(naphthalen-1-ylmethylideneamino)thiourea (CID 5196948) is 1,3-bis(naphthalen-1-ylmethylideneamino)thiourea.
What is the SMILES notation for 1,3-bis(naphthalen-1-ylmethylideneamino)thiourea?
The canonical SMILES for 1,3-bis(naphthalen-1-ylmethylideneamino)thiourea is S=C(NN=Cc1cccc2ccccc12)NN=Cc1cccc2ccccc12.
What is the InChIKey of 1,3-bis(naphthalen-1-ylmethylideneamino)thiourea?
The InChIKey is WWMNVWJYHCDQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4S/c28-23(26-24-15-19-11-5-9-17-7-1-3-13-21(17)19)27-25-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16H,(H2,26,27,28).
What are the key properties of 1,3-bis(naphthalen-1-ylmethylideneamino)thiourea?
1,3-bis(naphthalen-1-ylmethylideneamino)thiourea has a molecular weight of 382.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(naphthalen-1-ylmethylideneamino)thiourea is sourced from PubChem (CID 5196948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).