1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea

C21H17N3O2S — CID 162669713

IUPAC1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea
SMILESS=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O2S/c27-21(22-17-11-12-18-19(13-17)26-14-25-18)24-23-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,14H2,(H2,22,24,27)
InChIKeyBTOBMQDOJOLBIY-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.15
Rot. Bonds4

About 1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea

1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea (PubChem CID 162669713) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea.

Molecular Properties

Compound Name1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea
PubChem CID162669713
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea
SMILESS=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O2S/c27-21(22-17-11-12-18-19(13-17)26-14-25-18)24-23-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,14H2,(H2,22,24,27)
InChIKeyBTOBMQDOJOLBIY-UHFFFAOYSA-N
XLogP4.15
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
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-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea
CID 6941507
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365169
1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea
CID 53489090
3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
CID 896427
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322
1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154903
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 17265962
1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 2957968

Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea?
The IUPAC name of 1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea (CID 162669713) is 1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea.
What is the SMILES notation for 1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea?
The canonical SMILES for 1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea is S=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea?
The InChIKey is BTOBMQDOJOLBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c27-21(22-17-11-12-18-19(13-17)26-14-25-18)24-23-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,14H2,(H2,22,24,27).
What are the key properties of 1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea?
1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea has a molecular weight of 375.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea is sourced from PubChem (CID 162669713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).