1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea

C22H23N3S — CID 5250403

IUPAC1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea
SMILESCCN(CC)C(=S)N=C(Nc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C22H23N3S/c1-3-25(4-2)22(26)24-21(18-12-6-5-7-13-18)23-20-16-10-14-17-11-8-9-15-19(17)20/h5-16H,3-4H2,1-2H3,(H,23,24,26)
InChIKeyBLUIPZTUQVRYHZ-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.33
Rot. Bonds4

About 1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea

1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea (PubChem CID 5250403) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea.

Molecular Properties

Compound Name1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea
PubChem CID5250403
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC Name1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea
SMILESCCN(CC)C(=S)N=C(Nc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C22H23N3S/c1-3-25(4-2)22(26)24-21(18-12-6-5-7-13-18)23-20-16-10-14-17-11-8-9-15-19(17)20/h5-16H,3-4H2,1-2H3,(H,23,24,26)
InChIKeyBLUIPZTUQVRYHZ-UHFFFAOYSA-N
XLogP5.33
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea?
The IUPAC name of 1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea (CID 5250403) is 1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea.
What is the SMILES notation for 1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea?
The canonical SMILES for 1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea is CCN(CC)C(=S)N=C(Nc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of 1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea?
The InChIKey is BLUIPZTUQVRYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S/c1-3-25(4-2)22(26)24-21(18-12-6-5-7-13-18)23-20-16-10-14-17-11-8-9-15-19(17)20/h5-16H,3-4H2,1-2H3,(H,23,24,26).
What are the key properties of 1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea?
1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea has a molecular weight of 361.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea is sourced from PubChem (CID 5250403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).