1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea

C18H23N3S2 — CID 19676441

IUPAC1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H23N3S2/c1-2-3-6-13-9-11-14(12-10-13)19-17(22)21-18-20-15-7-4-5-8-16(15)23-18/h9-12H,2-8H2,1H3,(H2,19,20,21,22)
InChIKeyBTFXHTWWIRNWJH-UHFFFAOYSA-N
MW345.54 g/mol
LogP5.17
Rot. Bonds5

About 1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea

1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (PubChem CID 19676441) has the molecular formula C18H23N3S2 and a molecular weight of 345.54 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
PubChem CID19676441
Molecular FormulaC18H23N3S2
Molecular Weight345.54 g/mol
Exact Mass345.13
IUPAC Name1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H23N3S2/c1-2-3-6-13-9-11-14(12-10-13)19-17(22)21-18-20-15-7-4-5-8-16(15)23-18/h9-12H,2-8H2,1H3,(H2,19,20,21,22)
InChIKeyBTFXHTWWIRNWJH-UHFFFAOYSA-N
XLogP5.17
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676436
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pentanamide
CID 33039661
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 166183768
1-(4-butylphenyl)-3-(dimethylamino)thiourea
CID 8626030
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 8017252
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
N-[5-[2-(4-butylanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527563
1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678912
methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate
CID 17298675

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (CID 19676441) is 1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is CCCCc1ccc(NC(=S)Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is BTFXHTWWIRNWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S2/c1-2-3-6-13-9-11-14(12-10-13)19-17(22)21-18-20-15-7-4-5-8-16(15)23-18/h9-12H,2-8H2,1H3,(H2,19,20,21,22).
What are the key properties of 1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 345.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 19676441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).