1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C25H28N4O3S — CID 146571174

IUPAC1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(N=S1(=O)NC(=O)c2ccc(CNCC3CC3)cc21)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C25H28N4O3S/c30-24-21-10-9-16(14-26-13-15-7-8-15)11-22(21)33(32,28-24)29-25(31)27-23-19-5-1-3-17(19)12-18-4-2-6-20(18)23/h9-12,15,26H,1-8,13-14H2,(H2,27,28,29,30,31,32)
InChIKeyBIOHYMLZJWTDLU-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.88
Rot. Bonds5

About 1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146571174) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146571174
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(N=S1(=O)NC(=O)c2ccc(CNCC3CC3)cc21)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C25H28N4O3S/c30-24-21-10-9-16(14-26-13-15-7-8-15)11-22(21)33(32,28-24)29-25(31)27-23-19-5-1-3-17(19)12-18-4-2-6-20(18)23/h9-12,15,26H,1-8,13-14H2,(H2,27,28,29,30,31,32)
InChIKeyBIOHYMLZJWTDLU-UHFFFAOYSA-N
XLogP3.88
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146571174) is 1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(N=S1(=O)NC(=O)c2ccc(CNCC3CC3)cc21)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is BIOHYMLZJWTDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c30-24-21-10-9-16(14-26-13-15-7-8-15)11-22(21)33(32,28-24)29-25(31)27-23-19-5-1-3-17(19)12-18-4-2-6-20(18)23/h9-12,15,26H,1-8,13-14H2,(H2,27,28,29,30,31,32).
What are the key properties of 1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 464.59 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(cyclopropylmethylamino)methyl]-1,3-dioxo-1,2-benzothiazol-1-ylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146571174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).